3-(N-phenylbenzenesulfonamido)propanoic acid

• ChemBase ID: 12767
• Molecular Formular: C15H15NO4S
• Molecular Mass: 305.3489
• Monoisotopic Mass: 305.07217897
• SMILES: O=C(O)CCN(S(=O)(=O)c1ccccc1)c1ccccc1
• Canonical SMILES: OC(=O)CCN(S(=O)(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C15H15NO4S/c17-15(18)11-12-16(13-7-3-1-4-8-13)21(19,20)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,17,18)
• InChIKey: YHCHKHPWQVJCBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(N-phenylbenzenesulfonamido)propanoic acid
• IUPAC Traditional name: 3-(N-phenylbenzenesulfonamido)propanoic acid
• Synonyms: 3-(Benzenesulfonyl-phenyl-amino)-propionic acid

Database IDs

• MDL Number: MFCD00532391
• PubChem SID: 160976074
• PubChem CID: 268538

CALCULATED PROPERTIES

• Acid pKa: 3.7183785
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6185326
• LogD (pH = 7.4): -0.8983922
• Log P: 2.399583
• Molar Refractivity: 78.5709 cm^3
• Polarizability: 31.24468 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false