2-amino-4-methanesulfonylbenzoic acid

• ChemBase ID: 12261
• Molecular Formular: C8H9NO4S
• Molecular Mass: 215.22636
• Monoisotopic Mass: 215.02522877
• SMILES: C(=O)(c1c(cc(cc1)S(=O)(=O)C)N)O
• Canonical SMILES: OC(=O)c1ccc(cc1N)S(=O)(=O)C
• InChI: InChI=1S/C8H9NO4S/c1-14(12,13)5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11)
• InChIKey: KFOGGDGNOLZBNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-methanesulfonylbenzoic acid
• IUPAC Traditional name: 2-amino-4-methanesulfonylbenzoic acid
• Synonyms: 2-Amino-4-(methylsulfonyl)benzoic acid; 2-Amino-4-(methylsulphonyl)benzoic acid, tech

Database IDs

• CAS Number: 393085-45-5
• MDL Number: MFCD04037927
• PubChem SID: 160975568
• PubChem CID: 2761058

CALCULATED PROPERTIES

• Acid pKa: 4.205763
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0306
• LogD (pH = 7.4): -2.743882
• Log P: 0.29221132
• Molar Refractivity: 52.0182 cm^3
• Polarizability: 19.890982 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242-246°C; 245°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 94%; 98%