2-[4-(2,6-dichlorobenzenesulfonamido)phenyl]acetic acid

• ChemBase ID: 242032
• Molecular Formular: C14H11Cl2NO4S
• Molecular Mass: 360.21244
• Monoisotopic Mass: 358.9785842
• SMILES: S(=O)(=O)(c1c(Cl)cccc1Cl)Nc1ccc(CC(=O)O)cc1
• Canonical SMILES: OC(=O)Cc1ccc(cc1)NS(=O)(=O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C14H11Cl2NO4S/c15-11-2-1-3-12(16)14(11)22(20,21)17-10-6-4-9(5-7-10)8-13(18)19/h1-7,17H,8H2,(H,18,19)
• InChIKey: BNGNFYNUGMICCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2,6-dichlorobenzenesulfonamido)phenyl]acetic acid
• IUPAC Traditional name: [4-(2,6-dichlorobenzenesulfonamido)phenyl]acetic acid
• Synonyms: (4-{[(2,6-dichlorophenyl)sulfonyl]amino}phenyl)acetic acid

Database IDs

• MDL Number: MFCD06368275
• PubChem SID: 164297942
• PubChem CID: 2443735

CALCULATED PROPERTIES

• Acid pKa: 3.0888538
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8974077
• LogD (pH = 7.4): -0.77934957
• Log P: 3.3067486
• Molar Refractivity: 83.8074 cm^3
• Polarizability: 33.319847 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.086

Product Information

• Purity: 95%