2-phenylmethanesulfonamidoacetic acid

• ChemBase ID: 238764
• Molecular Formular: C9H11NO4S
• Molecular Mass: 229.25294
• Monoisotopic Mass: 229.04087884
• SMILES: S(=O)(=O)(NCC(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)CNS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C9H11NO4S/c11-9(12)6-10-15(13,14)7-8-4-2-1-3-5-8/h1-5,10H,6-7H2,(H,11,12)
• InChIKey: COQDVKIEFHWEQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylmethanesulfonamidoacetic acid
• IUPAC Traditional name: phenylmethanesulfonamidoacetic acid
• Synonyms: [(benzylsulfonyl)amino]acetic acid

Database IDs

• CAS Number: 6966-44-5
• MDL Number: MFCD02061350
• PubChem SID: 164294674
• PubChem CID: 227303

CALCULATED PROPERTIES

• Acid pKa: 3.418275
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0269837
• LogD (pH = 7.4): -3.354568
• Log P: 0.043072194
• Molar Refractivity: 53.7846 cm^3
• Polarizability: 21.765095 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 0.829

Product Information

• Purity: 95%