NP-MRD: Showing NP-Card for 1-methyl-4-[2-(4-nitrophenyl)ethenesulfonyl]benzene (NP0199893)

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Record Information

Version

2.0

Created at

2022-09-04 18:37:27 UTC

Updated at

2022-09-04 18:37:27 UTC

NP-MRD ID

NP0199893

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-methyl-4-[2-(4-nitrophenyl)ethenesulfonyl]benzene

Description

1-Methyl-4-[2-(4-nitrophenyl)ethenesulfonyl]benzene belongs to the class of organic compounds known as tosyl compounds. These are organosulfur compounds containing a tosyl group, with the general formula CH3C6H4S(O2)R (R = any atom). 1-methyl-4-[2-(4-nitrophenyl)ethenesulfonyl]benzene is found in Cardiospermum corindum. Based on a literature review very few articles have been published on 1-methyl-4-[2-(4-nitrophenyl)ethenesulfonyl]benzene.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 34 35  0  0  0  0  0  0  0  0999 V2000
   -5.1075    1.6778    0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1117    0.7397    0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5133   -0.2565    0.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5962   -1.1090    0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2378   -1.0125   -0.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0773   -2.0956   -1.7177 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.0654   -3.4352   -1.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3887   -2.3606   -3.1663 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5553   -1.4118   -1.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8921   -0.9458   -0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2108   -0.3610   -0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244    0.1272    1.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7545    0.6792    1.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7291    0.7814    0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880    1.3616    0.7297 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.1993    1.7721    1.8743 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9800    1.4807   -0.2045 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.4089    0.3002   -0.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1729   -0.2663   -1.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8410   -0.0099   -1.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7590    0.8436   -1.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6193    2.4688    1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7903    2.0873    0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7639    1.0500    1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7920   -0.3429    1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1307   -1.8890    0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1836   -1.4215   -2.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990   -0.9789    0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7577    0.0478    1.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9413    1.0448    2.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1344    0.3572   -1.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9661   -0.6358   -2.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5666    0.0808   -2.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2366    1.6323   -1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5 20  1  0
 20 21  2  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 18  1  0
 18 19  2  0
 14 15  1  0
 15 17  1  0
 15 16  2  0
 21  2  1  0
 19 11  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  4 26  1  0
 20 33  1  0
 21 34  1  0
  9 27  1  0
 10 28  1  0
 12 29  1  0
 13 30  1  0
 18 31  1  0
 19 32  1  0
M  CHG  2  15   1  17  -1
M  END


  Mrv1652309042220372D          

 21 22  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0000  -10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -10.7250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  9  6  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 11 19  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  2  0  0  0  0
  2 21  1  0  0  0  0
M  CHG  2  15   1  17  -1
M  END
> <DATABASE_ID>
NP0199893

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC=C(C=C1)S(=O)(=O)C=CC1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H13NO4S/c1-12-2-8-15(9-3-12)21(19,20)11-10-13-4-6-14(7-5-13)16(17)18/h2-11H,1H3

> <INCHI_KEY>
ODJRCTMFGQXBPT-UHFFFAOYSA-N

> <FORMULA>
C15H13NO4S

> <MOLECULAR_WEIGHT>
303.33

> <EXACT_MASS>
303.056529077

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
30.357319988403976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-4-[2-(4-nitrophenyl)ethenesulfonyl]benzene

> <JCHEM_LOGP>
3.6024467766666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.483583909660897

> <JCHEM_POLAR_SURFACE_AREA>
77.28

> <JCHEM_REFRACTIVITY>
80.72840000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-4-[2-(4-nitrophenyl)ethenesulfonyl]benzene

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0       0.000 -10.780   0.000  0.00  0.00           S+0
HETATM    7  O   UNK     0      -1.540 -10.780   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.540 -10.780   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334 -13.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.000 -15.400   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334 -17.710   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -1.334 -19.250   0.000  0.00  0.00           N+1
HETATM   16  O   UNK     0      -0.000 -20.020   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -2.667 -20.020   0.000  0.00  0.00           O-1
HETATM   18  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667 -15.400   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   20                                                  
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   14   19                                                       
CONECT   19   18   11                                                       
CONECT   20    5   21                                                       
CONECT   21   20    2                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

View in JSmol

Synonyms

Value	Source
1-Methyl-4-[2-(4-nitrophenyl)ethenesulphonyl]benzene	Generator

Chemical Formula

C₁₅H₁₃NO₄S

Average Mass

303.3300 Da

Monoisotopic Mass

303.05653 Da

IUPAC Name

1-methyl-4-[2-(4-nitrophenyl)ethenesulfonyl]benzene

Traditional Name

1-methyl-4-[2-(4-nitrophenyl)ethenesulfonyl]benzene

CAS Registry Number

Not Available

SMILES

CC1=CC=C(C=C1)S(=O)(=O)C=CC1=CC=C(C=C1)[N+]([O-])=O

InChI Identifier

InChI=1S/C15H13NO4S/c1-12-2-8-15(9-3-12)21(19,20)11-10-13-4-6-14(7-5-13)16(17)18/h2-11H,1H3

InChI Key

ODJRCTMFGQXBPT-UHFFFAOYSA-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

Species Name	Source	Reference
Cardiospermum corindum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tosyl compounds. These are organosulfur compounds containing a tosyl group, with the general formula CH3C6H4S(O2)R (R = any atom).

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Toluenes

Direct Parent

Tosyl compounds

Alternative Parents

Substituents

Tosyl compound
Nitrobenzene
Benzenesulfonyl group
Nitroaromatic compound
Styrene
Sulfone
Sulfonyl
C-nitro compound
Organic nitro compound
Organic oxoazanium
Organic 1,3-dipolar compound
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organic oxide
Organopnictogen compound
Organosulfur compound
Organonitrogen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	3.6	ChemAxon
pKa (Strongest Acidic)	19.48	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	77.28 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	80.73 m³·mol⁻¹	ChemAxon
Polarizability	30.36 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

69058615

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-methyl-4-[2-(4-nitrophenyl)ethenesulfonyl]benzene (NP0199893)

MOL for NP0199893 (1-methyl-4-[2-(4-nitrophenyl)ethenesulfonyl]benzene)

3D MOL for NP0199893 (1-methyl-4-[2-(4-nitrophenyl)ethenesulfonyl]benzene)

3D SDF for NP0199893 (1-methyl-4-[2-(4-nitrophenyl)ethenesulfonyl]benzene)

3D-SDF for NP0199893 (1-methyl-4-[2-(4-nitrophenyl)ethenesulfonyl]benzene)

PDB for NP0199893 (1-methyl-4-[2-(4-nitrophenyl)ethenesulfonyl]benzene)

3D PDB for NP0199893 (1-methyl-4-[2-(4-nitrophenyl)ethenesulfonyl]benzene)

SMILES for NP0199893 (1-methyl-4-[2-(4-nitrophenyl)ethenesulfonyl]benzene)

INCHI for NP0199893 (1-methyl-4-[2-(4-nitrophenyl)ethenesulfonyl]benzene)

Structure for NP0199893 (1-methyl-4-[2-(4-nitrophenyl)ethenesulfonyl]benzene)

3D Structure for NP0199893 (1-methyl-4-[2-(4-nitrophenyl)ethenesulfonyl]benzene)