4-methanesulfonamidobenzoic acid

• ChemBase ID: 4767
• Molecular Formular: C8H9NO4S
• Molecular Mass: 215.22636
• Monoisotopic Mass: 215.02522877
• 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 7157-76-0; 7151-76-0
• MDL Number: MFCD00025052
• PubChem SID: 160968199; 99443585
• PubChem CID: 250653

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.498991
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0370156
• LogD (pH = 7.4): -2.8032575
• Log P: 0.0039679063
• Molar Refractivity: 49.9974 cm^3
• Polarizability: 19.9132 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.86
• LOG S: -1.65
• Solubility (Water): 4.80e+00 g/l

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 0.918

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%

DETAILS

DrugBank - DB07114

Drug information: experimental