N-methyl-N-(2,2,2-trifluoroethyl)sulfamoyl chloride

• ChemBase ID: 279471
• Molecular Formular: C3H5ClF3NO2S
• Molecular Mass: 211.5905096
• Monoisotopic Mass: 210.96816175
• SMILES: S(=O)(=O)(N(CC(F)(F)F)C)Cl
• Canonical SMILES: CN(S(=O)(=O)Cl)CC(F)(F)F
• InChI: InChI=1S/C3H5ClF3NO2S/c1-8(11(4,9)10)2-3(5,6)7/h2H2,1H3
• InChIKey: GSWQBHLLDZEMBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(2,2,2-trifluoroethyl)sulfamoyl chloride
• IUPAC Traditional name: N-methyl-N-(2,2,2-trifluoroethyl)sulfamoyl chloride
• Synonyms: N-methyl-N-(2,2,2-trifluoroethyl)sulfamoyl chloride

Database IDs

• MDL Number: MFCD12799606
• PubChem SID: 164335381
• PubChem CID: 13591657

CALCULATED PROPERTIES

• Acid pKa: 19.745722
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7514167
• LogD (pH = 7.4): 0.7514167
• Log P: 0.7514167
• Molar Refractivity: 34.1214 cm^3
• Polarizability: 13.51159 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.514

Product Information

• Purity: 95%