NP-MRD: Showing NP-Card for {2,3-dibromo-6-hydroxy-4-[(sulfooxy)methyl]phenyl}oxidanesulfonic acid (NP0229458)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-06 09:31:11 UTC

Updated at

2022-09-06 09:31:11 UTC

NP-MRD ID

NP0229458

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{2,3-dibromo-6-hydroxy-4-[(sulfooxy)methyl]phenyl}oxidanesulfonic acid

Description

{2,3-Dibromo-6-hydroxy-4-[(sulfooxy)methyl]phenyl}oxidanesulfonic acid belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Based on a literature review very few articles have been published on {2,3-dibromo-6-hydroxy-4-[(sulfooxy)methyl]phenyl}oxidanesulfonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062211312D          

 20 20  0  0  0  0            999 V2000
    0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.9355    0.0000 O   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
   -0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0229458

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=C(OS(O)(=O)=O)C(Br)=C(Br)C(COS(O)(=O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H6Br2O9S2/c8-5-3(2-17-19(11,12)13)1-4(10)7(6(5)9)18-20(14,15)16/h1,10H,2H2,(H,11,12,13)(H,14,15,16)

> <INCHI_KEY>
YITOAVBSYQIYTR-UHFFFAOYSA-N

> <FORMULA>
C7H6Br2O9S2

> <MOLECULAR_WEIGHT>
458.04

> <EXACT_MASS>
455.782

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
30.78442199483401

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2,3-dibromo-6-hydroxy-4-[(sulfooxy)methyl]phenyl}oxidanesulfonic acid

> <JCHEM_LOGP>
2.3659430776666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.630527706828473

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.3341372429817993

> <JCHEM_PKA_STRONGEST_BASIC>
-5.066193817486931

> <JCHEM_POLAR_SURFACE_AREA>
147.43

> <JCHEM_REFRACTIVITY>
72.06490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
{2,3-dibromo-6-hydroxy-4-[(sulfooxy)methyl]phenyl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  O   UNK     0       0.000   7.700   0.000  0.00  0.00           O+0
HETATM    2  S   UNK     0       0.000   6.160   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0      -1.540   6.160   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.540   6.160   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   13  S   UNK     0       2.667  -3.080   0.000  0.00  0.00           S+0
HETATM   14  O   UNK     0       4.001  -3.850   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.897  -4.414   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       3.437  -1.746   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18 Br   UNK     0      -1.334  -0.770   0.000  0.00  0.00          Br+0
HETATM   19  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   20 Br   UNK     0      -1.334   2.310   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   19                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17   11   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17    7   20                                                  
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

View in JSmol

Synonyms

Value	Source
{2,3-dibromo-6-hydroxy-4-[(sulfooxy)methyl]phenyl}oxidanesulfonate	Generator
{2,3-dibromo-6-hydroxy-4-[(sulphooxy)methyl]phenyl}oxidanesulphonate	Generator
{2,3-dibromo-6-hydroxy-4-[(sulphooxy)methyl]phenyl}oxidanesulphonic acid	Generator

Chemical Formula

C₇H₆Br₂O₉S₂

Average Mass

458.0400 Da

Monoisotopic Mass

455.78200 Da

IUPAC Name

{2,3-dibromo-6-hydroxy-4-[(sulfooxy)methyl]phenyl}oxidanesulfonic acid

Traditional Name

{2,3-dibromo-6-hydroxy-4-[(sulfooxy)methyl]phenyl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

OC1=C(OS(O)(=O)=O)C(Br)=C(Br)C(COS(O)(=O)=O)=C1

InChI Identifier

InChI=1S/C7H6Br2O9S2/c8-5-3(2-17-19(11,12)13)1-4(10)7(6(5)9)18-20(14,15)16/h1,10H,2H2,(H,11,12,13)(H,14,15,16)

InChI Key

YITOAVBSYQIYTR-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Arylsulfates

Direct Parent

Phenylsulfates

Alternative Parents

Substituents

Phenylsulfate
4-halophenol
3-halophenol
3-bromophenol
4-bromophenol
Phenoxy compound
1-hydroxy-2-unsubstituted benzenoid
Halobenzene
Phenol
Bromobenzene
Sulfuric acid ester
Benzenoid
Alkyl sulfate
Aryl bromide
Aryl halide
Monocyclic benzene moiety
Sulfate-ester
Sulfuric acid monoester
Organic oxygen compound
Organohalogen compound
Organobromide
Organooxygen compound
Organic oxide
Hydrocarbon derivative
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	2.37	ChemAxon
pKa (Strongest Acidic)	-3.3	ChemAxon
pKa (Strongest Basic)	-5.1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	147.43 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	72.06 m³·mol⁻¹	ChemAxon
Polarizability	30.78 Å³	ChemAxon
Number of Rings	1	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

379334

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

428812

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {2,3-dibromo-6-hydroxy-4-[(sulfooxy)methyl]phenyl}oxidanesulfonic acid (NP0229458)

MOL for NP0229458 ({2,3-dibromo-6-hydroxy-4-[(sulfooxy)methyl]phenyl}oxidanesulfonic acid)

3D MOL for NP0229458 ({2,3-dibromo-6-hydroxy-4-[(sulfooxy)methyl]phenyl}oxidanesulfonic acid)

3D SDF for NP0229458 ({2,3-dibromo-6-hydroxy-4-[(sulfooxy)methyl]phenyl}oxidanesulfonic acid)

3D-SDF for NP0229458 ({2,3-dibromo-6-hydroxy-4-[(sulfooxy)methyl]phenyl}oxidanesulfonic acid)

PDB for NP0229458 ({2,3-dibromo-6-hydroxy-4-[(sulfooxy)methyl]phenyl}oxidanesulfonic acid)

3D PDB for NP0229458 ({2,3-dibromo-6-hydroxy-4-[(sulfooxy)methyl]phenyl}oxidanesulfonic acid)

SMILES for NP0229458 ({2,3-dibromo-6-hydroxy-4-[(sulfooxy)methyl]phenyl}oxidanesulfonic acid)

INCHI for NP0229458 ({2,3-dibromo-6-hydroxy-4-[(sulfooxy)methyl]phenyl}oxidanesulfonic acid)

Structure for NP0229458 ({2,3-dibromo-6-hydroxy-4-[(sulfooxy)methyl]phenyl}oxidanesulfonic acid)

3D Structure for NP0229458 ({2,3-dibromo-6-hydroxy-4-[(sulfooxy)methyl]phenyl}oxidanesulfonic acid)