3-chloro-4-({[(4-chlorophenyl)formamido]carbonyl}amino)benzene-1-sulfonyl fluoride

• ChemBase ID: 96054
• Molecular Formular: C14H9Cl2FN2O4S
• Molecular Mass: 391.2016632
• Monoisotopic Mass: 389.96441136
• SMILES: S(=O)(=O)(c1ccc(c(c1)Cl)NC(=O)NC(=O)c1ccc(cc1)Cl)F
• Canonical SMILES: O=C(Nc1ccc(cc1Cl)S(=O)(=O)F)NC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C14H9Cl2FN2O4S/c15-9-3-1-8(2-4-9)13(20)19-14(21)18-12-6-5-10(7-11(12)16)24(17,22)23/h1-7H,(H2,18,19,20,21)
• InChIKey: ALUYSOFZJYWWMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-({[(4-chlorophenyl)formamido]carbonyl}amino)benzene-1-sulfonyl fluoride
• IUPAC Traditional name: 3-chloro-4-({[(4-chlorophenyl)formamido]carbonyl}amino)benzenesulfonyl fluoride
• Synonyms: 3-chloro-4-({[(4-chlorobenzoyl)amino]carbonyl}amino)benzene-1-sulphonyl fluoride

Database IDs

• MDL Number: MFCD00174713
• PubChem SID: 162082703
• PubChem CID: 2780897

CALCULATED PROPERTIES

• Acid pKa: 7.499867
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5824971
• LogD (pH = 7.4): 3.3367305
• Log P: 3.5869966
• Molar Refractivity: 89.0029 cm^3
• Polarizability: 33.712555 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true