2-[4-(3,5-dichlorobenzenesulfonamido)phenyl]acetic acid

• ChemBase ID: 242038
• Molecular Formular: C14H11Cl2NO4S
• Molecular Mass: 360.21244
• Monoisotopic Mass: 358.9785842
• SMILES: S(=O)(=O)(c1cc(cc(c1)Cl)Cl)Nc1ccc(CC(=O)O)cc1
• Canonical SMILES: OC(=O)Cc1ccc(cc1)NS(=O)(=O)c1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C14H11Cl2NO4S/c15-10-6-11(16)8-13(7-10)22(20,21)17-12-3-1-9(2-4-12)5-14(18)19/h1-4,6-8,17H,5H2,(H,18,19)
• InChIKey: JAUAEDGJPQQDIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3,5-dichlorobenzenesulfonamido)phenyl]acetic acid
• IUPAC Traditional name: [4-(3,5-dichlorobenzenesulfonamido)phenyl]acetic acid
• Synonyms: (4-{[(3,5-dichlorophenyl)sulfonyl]amino}phenyl)acetic acid

Database IDs

• MDL Number: MFCD06368276
• PubChem SID: 164297948
• PubChem CID: 2443738

CALCULATED PROPERTIES

• Acid pKa: 3.168333
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.99672383
• LogD (pH = 7.4): -0.32706314
• Log P: 3.3067486
• Molar Refractivity: 83.8074 cm^3
• Polarizability: 33.271275 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.686

Product Information

• Purity: 95%