3-chloro-4-({[(2,6-dichlorophenyl)formamido]carbonyl}amino)benzene-1-sulfonyl fluoride

• ChemBase ID: 96052
• Molecular Formular: C14H8Cl3FN2O4S
• Molecular Mass: 425.6467232
• Monoisotopic Mass: 423.92543901
• SMILES: S(=O)(=O)(c1ccc(c(c1)Cl)NC(=O)NC(=O)c1c(cccc1Cl)Cl)F
• Canonical SMILES: O=C(NC(=O)c1c(Cl)cccc1Cl)Nc1ccc(cc1Cl)S(=O)(=O)F
• InChI: InChI=1S/C14H8Cl3FN2O4S/c15-8-2-1-3-9(16)12(8)13(21)20-14(22)19-11-5-4-7(6-10(11)17)25(18,23)24/h1-6H,(H2,19,20,21,22)
• InChIKey: GEQPSNRMYIPGOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-({[(2,6-dichlorophenyl)formamido]carbonyl}amino)benzene-1-sulfonyl fluoride
• IUPAC Traditional name: 3-chloro-4-({[(2,6-dichlorophenyl)formamido]carbonyl}amino)benzenesulfonyl fluoride
• Synonyms: 3-chloro-4-({[(2,6-dichlorobenzoyl)amino]carbonyl}amino)benzenesulphonyl fluoride

Database IDs

• MDL Number: MFCD01566701
• PubChem SID: 162082701
• PubChem CID: 2780894

CALCULATED PROPERTIES

• Acid pKa: 6.7948136
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.169655
• LogD (pH = 7.4): 3.5089335
• Log P: 4.191041
• Molar Refractivity: 93.8077 cm^3
• Polarizability: 35.71725 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true