2-(4-bromobenzenesulfonamido)-3-phenylpropanoic acid

• ChemBase ID: 39638
• Molecular Formular: C15H14BrNO4S
• Molecular Mass: 384.24496
• Monoisotopic Mass: 382.98269093
• SMILES: S(=O)(=O)(NC(C(=O)O)Cc1ccccc1)c1ccc(cc1)Br
• Canonical SMILES: OC(=O)C(NS(=O)(=O)c1ccc(cc1)Br)Cc1ccccc1
• InChI: InChI=1S/C15H14BrNO4S/c16-12-6-8-13(9-7-12)22(20,21)17-14(15(18)19)10-11-4-2-1-3-5-11/h1-9,14,17H,10H2,(H,18,19)
• InChIKey: YYNNRJWNBXEQTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromobenzenesulfonamido)-3-phenylpropanoic acid
• IUPAC Traditional name: 2-(4-bromobenzenesulfonamido)-3-phenylpropanoic acid
• Synonyms: 2-{[(4-Bromophenyl)sulfonyl]amino}-3-phenylpropanoic acid

Database IDs

• CAS Number: 37642-61-8
• MDL Number: MFCD00173012
• PubChem SID: 161002945
• PubChem CID: 37799

CALCULATED PROPERTIES

• Acid pKa: 2.7023747
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5503055
• LogD (pH = 7.4): -0.22850479
• Log P: 3.274779
• Molar Refractivity: 85.9329 cm^3
• Polarizability: 34.112038 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167 °C; 165-167°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%