2-(2-methanesulfonamidophenyl)acetic acid

• ChemBase ID: 273317
• Molecular Formular: C9H11NO4S
• Molecular Mass: 229.25294
• Monoisotopic Mass: 229.04087884
• SMILES: S(=O)(=O)(Nc1c(CC(=O)O)cccc1)C
• Canonical SMILES: OC(=O)Cc1ccccc1NS(=O)(=O)C
• InChI: InChI=1S/C9H11NO4S/c1-15(13,14)10-8-5-3-2-4-7(8)6-9(11)12/h2-5,10H,6H2,1H3,(H,11,12)
• InChIKey: XFQVSOVZZYQXDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methanesulfonamidophenyl)acetic acid
• IUPAC Traditional name: (2-methanesulfonamidophenyl)acetic acid
• Synonyms: 2-(2-methanesulfonamidophenyl)acetic acid

Database IDs

• MDL Number: MFCD11052342
• PubChem SID: 164329227
• PubChem CID: 21182017

CALCULATED PROPERTIES

• Acid pKa: 3.7176576
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7976394
• LogD (pH = 7.4): -3.3162785
• Log P: -0.015866712
• Molar Refractivity: 54.0488 cm^3
• Polarizability: 21.75932 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): -0.337

Product Information

• Purity: 95%