2-[4-(3,4-dichlorobenzenesulfonamido)phenyl]acetic acid

• ChemBase ID: 236789
• Molecular Formular: C14H11Cl2NO4S
• Molecular Mass: 360.21244
• Monoisotopic Mass: 358.9785842
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)Cl)Nc1ccc(CC(=O)O)cc1
• Canonical SMILES: OC(=O)Cc1ccc(cc1)NS(=O)(=O)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C14H11Cl2NO4S/c15-12-6-5-11(8-13(12)16)22(20,21)17-10-3-1-9(2-4-10)7-14(18)19/h1-6,8,17H,7H2,(H,18,19)
• InChIKey: JHDALBMVZPHSDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3,4-dichlorobenzenesulfonamido)phenyl]acetic acid
• IUPAC Traditional name: [4-(3,4-dichlorobenzenesulfonamido)phenyl]acetic acid
• Synonyms: (4-{[(3,4-dichlorophenyl)sulfonyl]amino}phenyl)acetic acid

Database IDs

• MDL Number: MFCD06335572
• PubChem SID: 164292699
• PubChem CID: 2116937

CALCULATED PROPERTIES

• Acid pKa: 3.2016623
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.02891
• LogD (pH = 7.4): -0.27520153
• Log P: 3.3067486
• Molar Refractivity: 83.8074 cm^3
• Polarizability: 33.299507 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 3.566

Product Information

• Purity: 95%