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632-24-6 molecular structure
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2-sulfamoylbenzoic acid

ChemBase ID: 88435
Molecular Formular: C7H7NO4S
Molecular Mass: 201.19978
Monoisotopic Mass: 201.00957871
SMILES and InChIs

SMILES:
S(=O)(=O)(c1c(cccc1)C(=O)O)N
Canonical SMILES:
OC(=O)c1ccccc1S(=O)(=O)N
InChI:
InChI=1S/C7H7NO4S/c8-13(11,12)6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)(H2,8,11,12)
InChIKey:
KDNIOKSLVIGAAN-UHFFFAOYSA-N

Cite this record

CBID:88435 http://www.chembase.cn/molecule-88435.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-sulfamoylbenzoic acid
IUPAC Traditional name
2-sulfamoylbenzoic acid
Synonyms
2-(Aminosulphonyl)benzoic acid
2-Carboxybenzenesulphonamide
2-Sulphamoylbenzoic acid
2-(aminosulfonyl)benzoic acid
CAS Number
632-24-6
MDL Number
MFCD00127704
PubChem SID
162075393
PubChem CID
69436

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 69436 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.173295  H Acceptors
H Donor LogD (pH = 5.5) -2.8786771 
LogD (pH = 7.4) -3.284547  Log P 0.2368595 
Molar Refractivity 45.4721 cm3 Polarizability 18.070509 Å3
Polar Surface Area 97.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
150-152°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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