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

• ChemBase ID: 39621
• Molecular Formular: C14H12ClNO4S
• Molecular Mass: 325.76738
• Monoisotopic Mass: 325.01755655
• SMILES: S(=O)(=O)(NC(C(=O)O)c1ccccc1)c1c(Cl)cccc1
• Canonical SMILES: OC(=O)C(c1ccccc1)NS(=O)(=O)c1ccccc1Cl
• InChI: InChI=1S/C14H12ClNO4S/c15-11-8-4-5-9-12(11)21(19,20)16-13(14(17)18)10-6-2-1-3-7-10/h1-9,13,16H,(H,17,18)
• InChIKey: HKCRZHFHHCWGQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 250714-42-2
• MDL Number: MFCD00172803
• PubChem SID: 161002928
• PubChem CID: 2765037

CALCULATED PROPERTIES

• Acid pKa: 3.044431
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.39938954
• LogD (pH = 7.4): -0.65589195
• Log P: 2.82141
• Molar Refractivity: 78.3599 cm^3
• Polarizability: 31.357994 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98 °C; 96-98°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%