2-[4-(4-chlorophenyl)benzenesulfonamido]-3-phenylpropanoic acid

• ChemBase ID: 297112
• Molecular Formular: C21H18ClNO4S
• Molecular Mass: 415.88992
• Monoisotopic Mass: 415.06450674
• SMILES: Clc1ccc(cc1)c1ccc(cc1)S(=O)(=O)NC(Cc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C(NS(=O)(=O)c1ccc(cc1)c1ccc(cc1)Cl)Cc1ccccc1
• InChI: InChI=1S/C21H18ClNO4S/c22-18-10-6-16(7-11-18)17-8-12-19(13-9-17)28(26,27)23-20(21(24)25)14-15-4-2-1-3-5-15/h1-13,20,23H,14H2,(H,24,25)
• InChIKey: TXFOUFDGVNFIGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-chlorophenyl)benzenesulfonamido]-3-phenylpropanoic acid
• IUPAC Traditional name: 2-[4-(4-chlorophenyl)benzenesulfonamido]-3-phenylpropanoic acid
• Synonyms: N-(4'-Chloro-4-biphenylylsulfonyl)-DL-phenylalanine; N-(4'-氯-4-联苯基磺酰基)苯丙氨酸

Database IDs

• MDL Number: MFCD07433717
• PubChem SID: 180682643
• PubChem CID: 44323170

CALCULATED PROPERTIES

• Acid pKa: 3.390943
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6610565
• LogD (pH = 7.4): 1.3514744
• Log P: 4.7572966
• Molar Refractivity: 108.2511 cm^3
• Polarizability: 44.033092 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176-178°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%