3-cyano-2,4-bis(2,2,2-trifluoroethoxy)benzene-1-sulfonyl chloride

• ChemBase ID: 95965
• Molecular Formular: C11H6ClF6NO4S
• Molecular Mass: 397.6780592
• Monoisotopic Mass: 396.96102568
• SMILES: S(=O)(=O)(c1ccc(c(c1OCC(F)(F)F)C#N)OCC(F)(F)F)Cl
• Canonical SMILES: N#Cc1c(ccc(c1OCC(F)(F)F)S(=O)(=O)Cl)OCC(F)(F)F
• InChI: InChI=1S/C11H6ClF6NO4S/c12-24(20,21)8-2-1-7(22-4-10(13,14)15)6(3-19)9(8)23-5-11(16,17)18/h1-2H,4-5H2
• InChIKey: MKJZVWSHUHCPDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyano-2,4-bis(2,2,2-trifluoroethoxy)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-cyano-2,4-bis(2,2,2-trifluoroethoxy)benzenesulfonyl chloride
• Synonyms: 3-cyano-2,4-bis(2,2,2-trifluoroethoxy)benzenesulphonyl chloride

Database IDs

• MDL Number: MFCD01764101
• PubChem SID: 162082614
• PubChem CID: 2780725

CALCULATED PROPERTIES

• Acid pKa: 19.555845
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.370495
• LogD (pH = 7.4): 3.370495
• Log P: 3.370495
• Molar Refractivity: 69.8004 cm^3
• Polarizability: 26.554155 Å^3
• Polar Surface Area: 76.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true