2-phenylmethanesulfonamidopropanoic acid

• ChemBase ID: 261266
• Molecular Formular: C10H13NO4S
• Molecular Mass: 243.27952
• Monoisotopic Mass: 243.0565289
• SMILES: S(=O)(=O)(NC(C(=O)O)C)Cc1ccccc1
• Canonical SMILES: CC(C(=O)O)NS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C10H13NO4S/c1-8(10(12)13)11-16(14,15)7-9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3,(H,12,13)
• InChIKey: CZIBABWRWDOXIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylmethanesulfonamidopropanoic acid
• IUPAC Traditional name: 2-phenylmethanesulfonamidopropanoic acid
• Synonyms: 2-(phenylmethane)sulfonamidopropanoic acid

Database IDs

• MDL Number: MFCD01817160
• PubChem SID: 164317176
• PubChem CID: 4083565

CALCULATED PROPERTIES

• Acid pKa: 3.4771576
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4017687
• LogD (pH = 7.4): -2.7698493
• Log P: 0.61183643
• Molar Refractivity: 58.2785 cm^3
• Polarizability: 23.589764 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 1.138

Product Information

• Purity: 95%