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636-76-0 molecular structure
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3-sulfamoylbenzoic acid

ChemBase ID: 31158
Molecular Formular: C7H7NO4S
Molecular Mass: 201.19978
Monoisotopic Mass: 201.00957871
SMILES and InChIs

SMILES:
S(=O)(=O)(c1cc(C(=O)O)ccc1)N
Canonical SMILES:
OC(=O)c1cccc(c1)S(=O)(=O)N
InChI:
InChI=1S/C7H7NO4S/c8-13(11,12)6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)(H2,8,11,12)
InChIKey:
NAETXYOXMDYNLE-UHFFFAOYSA-N

Cite this record

CBID:31158 http://www.chembase.cn/molecule-31158.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-sulfamoylbenzoic acid
IUPAC Traditional name
3-sulfamoylbenzoic acid
Synonyms
3-sulfamoylbenzoic acid
3-Sulfamoyl-benzoic acid
3-(aminosulfonyl)benzoic acid
CAS Number
636-76-0
MDL Number
MFCD01122318
PubChem SID
160994465
PubChem CID
229352

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7463574  H Acceptors
H Donor LogD (pH = 5.5) -1.5171638 
LogD (pH = 7.4) -3.0498521  Log P 0.2368595 
Molar Refractivity 45.4721 cm3 Polarizability 18.066975 Å3
Polar Surface Area 97.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
238 - 240°C expand Show data source
Hydrophobicity(logP)
0.452 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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