2-[4-(4-chloro-2-fluorobenzenesulfonamido)phenyl]acetic acid

• ChemBase ID: 242001
• Molecular Formular: C14H11ClFNO4S
• Molecular Mass: 343.7578432
• Monoisotopic Mass: 343.00813474
• SMILES: S(=O)(=O)(c1c(cc(cc1)Cl)F)Nc1ccc(CC(=O)O)cc1
• Canonical SMILES: OC(=O)Cc1ccc(cc1)NS(=O)(=O)c1ccc(cc1F)Cl
• InChI: InChI=1S/C14H11ClFNO4S/c15-10-3-6-13(12(16)8-10)22(20,21)17-11-4-1-9(2-5-11)7-14(18)19/h1-6,8,17H,7H2,(H,18,19)
• InChIKey: WLLRDNBAUBULJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-chloro-2-fluorobenzenesulfonamido)phenyl]acetic acid
• IUPAC Traditional name: [4-(4-chloro-2-fluorobenzenesulfonamido)phenyl]acetic acid
• Synonyms: (4-{[(4-chloro-2-fluorophenyl)sulfonyl]amino}phenyl)acetic acid

Database IDs

• MDL Number: MFCD06368271
• PubChem SID: 164297911
• PubChem CID: 2443725

CALCULATED PROPERTIES

• Acid pKa: 3.0860157
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.44025648
• LogD (pH = 7.4): -1.1837561
• Log P: 2.845406
• Molar Refractivity: 79.219 cm^3
• Polarizability: 31.104658 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.116

Product Information

• Purity: 95%