NP-MRD: Showing NP-Card for (6s,7s)-4-[(4-bromobenzenesulfonyl)oxy]-7-ethenyl-6-(prop-1-en-2-yl)-5,6,7,8-tetrahydronaphthalen-1-yl 4-bromobenzenesulfonate (NP0314299)

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Record Information

Version

2.0

Created at

2022-09-11 12:19:40 UTC

Updated at

2022-09-11 12:19:40 UTC

NP-MRD ID

NP0314299

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(6s,7s)-4-[(4-bromobenzenesulfonyl)oxy]-7-ethenyl-6-(prop-1-en-2-yl)-5,6,7,8-tetrahydronaphthalen-1-yl 4-bromobenzenesulfonate

Description

CHEMBL563572 belongs to the class of organic compounds known as benzenesulfonate esters. These are arenesulfonate esters that result from the formal condensation of the hydroxy group of an alcohol, enol, phenol or heteroarenol with benzenesulfonic acid. Based on a literature review very few articles have been published on CHEMBL563572.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112214192D          

 37 40  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  6  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
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 11 17  1  0  0  0  0
  6 18  1  0  0  0  0
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 35 37  1  0  0  0  0
M  END

     RDKit          3D

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    7.1813    3.7314    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3129    2.3531   -0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116    1.3529    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112214192D          

 37 40  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
NP0314299

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)[C@H]1CC2=C(OS(=O)(=O)C3=CC=C(Br)C=C3)C=CC(OS(=O)(=O)C3=CC=C(Br)C=C3)=C2C[C@H]1C=C

> <INCHI_IDENTIFIER>
InChI=1S/C27H24Br2O6S2/c1-4-18-15-24-25(16-23(18)17(2)3)27(35-37(32,33)22-11-7-20(29)8-12-22)14-13-26(24)34-36(30,31)21-9-5-19(28)6-10-21/h4-14,18,23H,1-2,15-16H2,3H3/t18-,23-/m1/s1

> <INCHI_KEY>
YVOKTERRKNOYPF-WZONZLPQSA-N

> <FORMULA>
C27H24Br2O6S2

> <MOLECULAR_WEIGHT>
668.41

> <EXACT_MASS>
665.938107

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
62.1548789514962

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S,7S)-4-[(4-bromobenzenesulfonyl)oxy]-7-ethenyl-6-(prop-1-en-2-yl)-5,6,7,8-tetrahydronaphthalen-1-yl 4-bromobenzene-1-sulfonate

> <JCHEM_LOGP>
8.495217870333335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
86.74000000000001

> <JCHEM_REFRACTIVITY>
151.22000000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(6S,7S)-4-[(4-bromobenzenesulfonyl)oxy]-7-ethenyl-6-(prop-1-en-2-yl)-5,6,7,8-tetrahydronaphthalen-1-yl 4-bromobenzenesulfonate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0       4.001   2.310   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0       3.231   0.976   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.771   3.644   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   15 Br   UNK     0      -1.334   5.390   0.000  0.00  0.00          Br+0
HETATM   16  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   22  S   UNK     0       4.001  -5.390   0.000  0.00  0.00           S+0
HETATM   23  O   UNK     0       3.231  -4.056   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.771  -6.724   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   29 Br   UNK     0      -1.334  -8.470   0.000  0.00  0.00          Br+0
HETATM   30  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   34                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   32                                                  
CONECT    6    5    7   18                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   11                                                       
CONECT   18    6   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   32                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   25                                                       
CONECT   32   20    5   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33    3   35                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₂₄Br₂O₆S₂

Average Mass

668.4100 Da

Monoisotopic Mass

665.93811 Da

IUPAC Name

(6S,7S)-4-[(4-bromobenzenesulfonyl)oxy]-7-ethenyl-6-(prop-1-en-2-yl)-5,6,7,8-tetrahydronaphthalen-1-yl 4-bromobenzene-1-sulfonate

Traditional Name

(6S,7S)-4-[(4-bromobenzenesulfonyl)oxy]-7-ethenyl-6-(prop-1-en-2-yl)-5,6,7,8-tetrahydronaphthalen-1-yl 4-bromobenzenesulfonate

CAS Registry Number

Not Available

SMILES

CC(=C)[C@H]1CC2=C(OS(=O)(=O)C3=CC=C(Br)C=C3)C=CC(OS(=O)(=O)C3=CC=C(Br)C=C3)=C2C[C@H]1C=C

InChI Identifier

InChI=1S/C27H24Br2O6S2/c1-4-18-15-24-25(16-23(18)17(2)3)27(35-37(32,33)22-11-7-20(29)8-12-22)14-13-26(24)34-36(30,31)21-9-5-19(28)6-10-21/h4-14,18,23H,1-2,15-16H2,3H3/t18-,23-/m1/s1

InChI Key

YVOKTERRKNOYPF-WZONZLPQSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonate esters. These are arenesulfonate esters that result from the formal condensation of the hydroxy group of an alcohol, enol, phenol or heteroarenol with benzenesulfonic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonic acids and derivatives

Direct Parent

Benzenesulfonate esters

Alternative Parents

Substituents

Benzenesulfonate ester
Tetralin
Benzenesulfonyl group
Arylsulfonic acid or derivatives
Bromobenzene
Halobenzene
Aryl bromide
Aryl halide
Organosulfonic acid ester
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Organobromide
Organohalogen compound
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organosulfur compound
Organic oxide
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	8.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	86.74 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	151.22 m³·mol⁻¹	ChemAxon
Polarizability	62.15 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24629755

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45270479

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (6s,7s)-4-[(4-bromobenzenesulfonyl)oxy]-7-ethenyl-6-(prop-1-en-2-yl)-5,6,7,8-tetrahydronaphthalen-1-yl 4-bromobenzenesulfonate (NP0314299)

MOL for NP0314299 ((6s,7s)-4-[(4-bromobenzenesulfonyl)oxy]-7-ethenyl-6-(prop-1-en-2-yl)-5,6,7,8-tetrahydronaphthalen-1-yl 4-bromobenzenesulfonate)

3D MOL for NP0314299 ((6s,7s)-4-[(4-bromobenzenesulfonyl)oxy]-7-ethenyl-6-(prop-1-en-2-yl)-5,6,7,8-tetrahydronaphthalen-1-yl 4-bromobenzenesulfonate)

3D SDF for NP0314299 ((6s,7s)-4-[(4-bromobenzenesulfonyl)oxy]-7-ethenyl-6-(prop-1-en-2-yl)-5,6,7,8-tetrahydronaphthalen-1-yl 4-bromobenzenesulfonate)

3D-SDF for NP0314299 ((6s,7s)-4-[(4-bromobenzenesulfonyl)oxy]-7-ethenyl-6-(prop-1-en-2-yl)-5,6,7,8-tetrahydronaphthalen-1-yl 4-bromobenzenesulfonate)

PDB for NP0314299 ((6s,7s)-4-[(4-bromobenzenesulfonyl)oxy]-7-ethenyl-6-(prop-1-en-2-yl)-5,6,7,8-tetrahydronaphthalen-1-yl 4-bromobenzenesulfonate)

3D PDB for NP0314299 ((6s,7s)-4-[(4-bromobenzenesulfonyl)oxy]-7-ethenyl-6-(prop-1-en-2-yl)-5,6,7,8-tetrahydronaphthalen-1-yl 4-bromobenzenesulfonate)

SMILES for NP0314299 ((6s,7s)-4-[(4-bromobenzenesulfonyl)oxy]-7-ethenyl-6-(prop-1-en-2-yl)-5,6,7,8-tetrahydronaphthalen-1-yl 4-bromobenzenesulfonate)

INCHI for NP0314299 ((6s,7s)-4-[(4-bromobenzenesulfonyl)oxy]-7-ethenyl-6-(prop-1-en-2-yl)-5,6,7,8-tetrahydronaphthalen-1-yl 4-bromobenzenesulfonate)

Structure for NP0314299 ((6s,7s)-4-[(4-bromobenzenesulfonyl)oxy]-7-ethenyl-6-(prop-1-en-2-yl)-5,6,7,8-tetrahydronaphthalen-1-yl 4-bromobenzenesulfonate)

3D Structure for NP0314299 ((6s,7s)-4-[(4-bromobenzenesulfonyl)oxy]-7-ethenyl-6-(prop-1-en-2-yl)-5,6,7,8-tetrahydronaphthalen-1-yl 4-bromobenzenesulfonate)