4-[(2,2,2-trifluoroethyl)sulfamoyl]benzene-1-sulfonyl chloride

• ChemBase ID: 267634
• Molecular Formular: C8H7ClF3NO4S2
• Molecular Mass: 337.7236896
• Monoisotopic Mass: 336.94571205
• SMILES: S(=O)(=O)(NCC(F)(F)F)c1ccc(S(=O)(=O)Cl)cc1
• Canonical SMILES: FC(CNS(=O)(=O)c1ccc(cc1)S(=O)(=O)Cl)(F)F
• InChI: InChI=1S/C8H7ClF3NO4S2/c9-18(14,15)6-1-3-7(4-2-6)19(16,17)13-5-8(10,11)12/h1-4,13H,5H2
• InChIKey: LEPFENCWGMWGBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,2,2-trifluoroethyl)sulfamoyl]benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-[(2,2,2-trifluoroethyl)sulfamoyl]benzenesulfonyl chloride
• Synonyms: 4-[(2,2,2-trifluoroethyl)sulfamoyl]benzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD12615982
• PubChem SID: 164323544
• PubChem CID: 43096777

CALCULATED PROPERTIES

• Acid pKa: 7.99607
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7031263
• LogD (pH = 7.4): 1.6186129
• Log P: 1.7043519
• Molar Refractivity: 62.7569 cm^3
• Polarizability: 25.174881 Å^3
• Polar Surface Area: 80.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.258

Product Information

• Purity: 95%