2-[N-(4-chlorophenyl)benzenesulfonamido]acetic acid

• ChemBase ID: 39680
• Molecular Formular: C14H12ClNO4S
• Molecular Mass: 325.76738
• Monoisotopic Mass: 325.01755655
• SMILES: S(=O)(=O)(N(CC(=O)O)c1ccc(cc1)Cl)c1ccccc1
• Canonical SMILES: OC(=O)CN(S(=O)(=O)c1ccccc1)c1ccc(cc1)Cl
• InChI: InChI=1S/C14H12ClNO4S/c15-11-6-8-12(9-7-11)16(10-14(17)18)21(19,20)13-4-2-1-3-5-13/h1-9H,10H2,(H,17,18)
• InChIKey: DINSNNGAGBNQJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[N-(4-chlorophenyl)benzenesulfonamido]acetic acid
• IUPAC Traditional name: [N-(4-chlorophenyl)benzenesulfonamido]acetic acid
• Synonyms: 2-[4-Chloro(phenylsulfonyl)anilino]acetic acid

Database IDs

• CAS Number: 117309-41-8
• MDL Number: MFCD00406209
• PubChem SID: 161002987
• PubChem CID: 362737

CALCULATED PROPERTIES

• Acid pKa: 3.1202025
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.41473815
• LogD (pH = 7.4): -0.6918431
• Log P: 2.7666152
• Molar Refractivity: 78.6763 cm^3
• Polarizability: 31.318125 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 162 °C; 161-162°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%