2-(4-chlorobenzenesulfonamido)-2-phenylacetic acid

• ChemBase ID: 39615
• Molecular Formular: C14H12ClNO4S
• Molecular Mass: 325.76738
• Monoisotopic Mass: 325.01755655
• SMILES: S(=O)(=O)(NC(C(=O)O)c1ccccc1)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)C(c1ccccc1)NS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C14H12ClNO4S/c15-11-6-8-12(9-7-11)21(19,20)16-13(14(17)18)10-4-2-1-3-5-10/h1-9,13,16H,(H,17,18)
• InChIKey: RCGHLRLGTZRRKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 117309-47-4
• MDL Number: MFCD00172800
• PubChem SID: 161002922
• PubChem CID: 2765028

CALCULATED PROPERTIES

• Acid pKa: 3.0352972
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3910789
• LogD (pH = 7.4): -0.6511972
• Log P: 2.82141
• Molar Refractivity: 78.3599 cm^3
• Polarizability: 31.336292 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177 °C; 175-177°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%