2-(4-methylbenzenesulfonamido)-2-phenylacetic acid

• ChemBase ID: 39622
• Molecular Formular: C15H15NO4S
• Molecular Mass: 305.3489
• Monoisotopic Mass: 305.07217897
• SMILES: S(=O)(=O)(NC(C(=O)O)c1ccccc1)c1ccc(cc1)C
• Canonical SMILES: OC(=O)C(c1ccccc1)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C15H15NO4S/c1-11-7-9-13(10-8-11)21(19,20)16-14(15(17)18)12-5-3-2-4-6-12/h2-10,14,16H,1H3,(H,17,18)
• InChIKey: LIZVXGBYTGTTTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylbenzenesulfonamido)-2-phenylacetic acid
• IUPAC Traditional name: 4-methylbenzenesulfonamido(phenyl)acetic acid
• Synonyms: 2-{[(4-Methylphenyl)sulfonyl]amino}-2-phenylacetic acid

Database IDs

• CAS Number: 60712-47-2; 92851-65-5
• MDL Number: MFCD00172804
• PubChem SID: 161002929
• PubChem CID: 494565

CALCULATED PROPERTIES

• Acid pKa: 3.2261276
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.47806808
• LogD (pH = 7.4): -0.71034473
• Log P: 2.7307868
• Molar Refractivity: 78.5963 cm^3
• Polarizability: 31.172369 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180 °C; 178-180°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%