2-(3-methanesulfonamidophenyl)acetic acid

• ChemBase ID: 75088
• Molecular Formular: C9H11NO4S
• Molecular Mass: 229.25294
• Monoisotopic Mass: 229.04087884
• SMILES: N(c1cccc(c1)CC(=O)O)S(=O)(=O)C
• Canonical SMILES: OC(=O)Cc1cccc(c1)NS(=O)(=O)C
• InChI: InChI=1S/C9H11NO4S/c1-15(13,14)10-8-4-2-3-7(5-8)6-9(11)12/h2-5,10H,6H2,1H3,(H,11,12)
• InChIKey: BIOUAIZBGSFDIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methanesulfonamidophenyl)acetic acid
• IUPAC Traditional name: (3-methanesulfonamidophenyl)acetic acid
• Synonyms: N-[(3-Carboxymethyl)phenyl]methanesulphonamide; {3-[(Methylsulphonyl)amino]phenyl}acetic acid; 2-(3-methanesulfonamidophenyl)acetic acid

Database IDs

• CAS Number: 407640-21-5
• MDL Number: MFCD03411194
• PubChem SID: 162040006
• PubChem CID: 2773885

CALCULATED PROPERTIES

• Acid pKa: 3.716101
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7991341
• LogD (pH = 7.4): -3.3161159
• Log P: -0.015866712
• Molar Refractivity: 54.0488 cm^3
• Polarizability: 21.759129 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 0.223

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%