3-chloro-4-(2,4-difluorobenzamido)benzene-1-sulfonyl fluoride

• ChemBase ID: 96050
• Molecular Formular: C13H7ClF3NO3S
• Molecular Mass: 349.7127896
• Monoisotopic Mass: 348.97872643
• SMILES: S(=O)(=O)(c1ccc(c(c1)Cl)NC(=O)c1ccc(cc1F)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)C(=O)Nc1ccc(cc1Cl)S(=O)(=O)F
• InChI: InChI=1S/C13H7ClF3NO3S/c14-10-6-8(22(17,20)21)2-4-12(10)18-13(19)9-3-1-7(15)5-11(9)16/h1-6H,(H,18,19)
• InChIKey: VPNMPIBJWRASBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(2,4-difluorobenzamido)benzene-1-sulfonyl fluoride
• IUPAC Traditional name: 3-chloro-4-(2,4-difluorobenzamido)benzenesulfonyl fluoride
• Synonyms: 3-chloro-4-[(2,4-difluorobenzoyl)amino]benzene-1-sulphonyl fluoride

Database IDs

• MDL Number: MFCD00174704
• PubChem SID: 162082699
• PubChem CID: 2780892

CALCULATED PROPERTIES

• Acid pKa: 8.582687
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.612952
• LogD (pH = 7.4): 3.5870922
• Log P: 3.613293
• Molar Refractivity: 76.3883 cm^3
• Polarizability: 28.429377 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true