2-(4-methanesulfonamidophenyl)acetic acid

• ChemBase ID: 51824
• Molecular Formular: C9H11NO4S
• Molecular Mass: 229.25294
• Monoisotopic Mass: 229.04087884
• SMILES: S(=O)(=O)(Nc1ccc(CC(=O)O)cc1)C
• Canonical SMILES: OC(=O)Cc1ccc(cc1)NS(=O)(=O)C
• InChI: InChI=1S/C9H11NO4S/c1-15(13,14)10-8-4-2-7(3-5-8)6-9(11)12/h2-5,10H,6H2,1H3,(H,11,12)
• InChIKey: FSTWMOUDEJBNAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methanesulfonamidophenyl)acetic acid
• IUPAC Traditional name: (4-methanesulfonamidophenyl)acetic acid
• Synonyms: 4-[(Methylsulphonyl)amino]phenylacetic acid; N-[4-(Carboxymethyl)phenyl]methanesulphonamide; 4-(Methylsulphonamido)phenylacetic acid; 2-(4-Methanesulfonamidophenyl)acetic acid; 2-(4-(methylsulfonamido)phenyl)acetic acid

Database IDs

• CAS Number: 56205-88-0
• MDL Number: MFCD03411195
• PubChem SID: 162056587
• PubChem CID: 2773887

CALCULATED PROPERTIES

• Acid pKa: 3.715729
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7994918
• LogD (pH = 7.4): -3.3161113
• Log P: -0.015866712
• Molar Refractivity: 54.0488 cm^3
• Polarizability: 21.759096 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: >95%