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7157-76-0 molecular structure
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4-methanesulfonamidobenzoic acid

ChemBase ID: 4767
Molecular Formular: C8H9NO4S
Molecular Mass: 215.22636
Monoisotopic Mass: 215.02522877
SMILES and InChIs

SMILES:
c1c(NS(=O)(=O)C)ccc(c1)C(=O)O
Canonical SMILES:
OC(=O)c1ccc(cc1)NS(=O)(=O)C
InChI:
InChI=1S/C8H9NO4S/c1-14(12,13)9-7-4-2-6(3-5-7)8(10)11/h2-5,9H,1H3,(H,10,11)
InChIKey:
SROHFTOYGFCJAF-UHFFFAOYSA-N

Cite this record

CBID:4767 http://www.chembase.cn/molecule-4767.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methanesulfonamidobenzoic acid
IUPAC Traditional name
4-methanesulfonamidobenzoic acid
Synonyms
4-[(METHYLSULFONYL)AMINO]BENZOIC ACID
4-[(Methylsulphonyl)amino]benzoic acid
4-methanesulfonamidobenzoic acid
4-(methylsulfonamido)benzoic acid
CAS Number
7157-76-0
7151-76-0
MDL Number
MFCD00025052
PubChem SID
160968199
99443585
PubChem CID
250653

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 4.498991  H Acceptors
H Donor LogD (pH = 5.5) -1.0370156 
LogD (pH = 7.4) -2.8032575  Log P 0.0039679063 
Molar Refractivity 49.9974 cm3 Polarizability 19.9132 Å3
Polar Surface Area 83.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 0.86  LOG S -1.65 
Solubility (Water) 4.80e+00 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
198 - 200°C expand Show data source
Hydrophobicity(logP)
0.918 expand Show data source
Storage Warning
Corrosive expand Show data source
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

DrugBank DrugBank
DrugBank - DB07114 external link
Drug information: experimental

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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