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Showing NP-Card for 2-Hydroxybenzoic acid sulfate (NP0334413)

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Record Information
Version2.0
Created at2024-09-09 23:33:42 UTC
Updated at2024-09-09 23:33:42 UTC
NP-MRD IDNP0334413
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Hydroxybenzoic acid sulfate
DescriptionNULL
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334413 (2-Hydroxybenzoic acid sulfate)


  Mrv1652309241920212D          

 14 14  0  0  0  0            999 V2000
    0.7145   -0.4125    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
   -0.0000    0.0000    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
    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 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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 13  6  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
M  END
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3D MOL for NP0334413 (2-Hydroxybenzoic acid sulfate)

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3D SDF for NP0334413 (2-Hydroxybenzoic acid sulfate)

  Mrv1652309241920212D          

 14 14  0  0  0  0            999 V2000
    0.7145   -0.4125    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
   -0.0000    0.0000    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
    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 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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 13  6  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334413

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)C1=CC=CC=C1OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O6S/c8-7(9)5-3-1-2-4-6(5)13-14(10,11)12/h1-4H,(H,8,9)(H,10,11,12)

> <INCHI_KEY>
MOODSJOROWROTO-UHFFFAOYSA-N

> <FORMULA>
C7H6O6S

> <MOLECULAR_WEIGHT>
218.18

> <EXACT_MASS>
217.988509087

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
17.86900887509244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(sulfooxy)benzoic acid

> <ALOGPS_LOGP>
-0.80

> <JCHEM_LOGP>
0.851950056

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.3686391327430276

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.5377509776684315

> <JCHEM_POLAR_SURFACE_AREA>
100.89999999999999

> <JCHEM_REFRACTIVITY>
45.28690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
salicylsulfuric acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334413 (2-Hydroxybenzoic acid sulfate)
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PDB for NP0334413 (2-Hydroxybenzoic acid sulfate)
HEADER    PROTEIN                                 24-SEP-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-SEP-19         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   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  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.897   5.954   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.001   5.390   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.437   3.286   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   14  S   UNK     0       2.667   4.620   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6    7                                                  
CONECT    6    4    5   13                                                  
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10   14                                                            
CONECT   11   14                                                            
CONECT   12   14                                                            
CONECT   13    6   14                                                       
CONECT   14   10   11   12   13                                             
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

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3D PDB for NP0334413 (2-Hydroxybenzoic acid sulfate)
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SMILES for NP0334413 (2-Hydroxybenzoic acid sulfate)
OC(=O)C1=CC=CC=C1OS(O)(=O)=O
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INCHI for NP0334413 (2-Hydroxybenzoic acid sulfate)
InChI=1S/C7H6O6S/c8-7(9)5-3-1-2-4-6(5)13-14(10,11)12/h1-4H,(H,8,9)(H,10,11,12)
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Synonyms
ValueSource
2-(Sulfooxy)benzoateGenerator
2-(Sulphooxy)benzoateGenerator
2-(Sulphooxy)benzoic acidGenerator
Chemical FormulaC7H6O6S
Average Mass218.1800 Da
Monoisotopic Mass217.98851 Da
IUPAC Name2-(sulfooxy)benzoic acid
Traditional Namesalicylsulfuric acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1=CC=CC=C1OS(O)(=O)=O
InChI Identifier
InChI=1S/C7H6O6S/c8-7(9)5-3-1-2-4-6(5)13-14(10,11)12/h1-4H,(H,8,9)(H,10,11,12)
InChI KeyMOODSJOROWROTO-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot 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.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassOrganic sulfuric acids and derivatives  
Sub ClassArylsulfates  
Direct ParentPhenylsulfates  
Alternative Parents
Substituents
  • Phenylsulfate
    • 

  • Benzoic acid or derivatives
    • 

  • Benzoic acid
    • 

  • Phenoxy compound
    • 

  • Benzoyl
    • 

  • Sulfuric acid ester
    • 

  • Sulfate-ester
    • 

  • Sulfuric acid monoester
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.8ALOGPS
logP0.85ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)-2.5ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area100.9 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity45.29 m³·mol⁻¹ChemAxon
Polarizability17.87 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0240396  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10198308  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available