2,2,2-trifluoroethyl N-[4-(dimethylsulfamoyl)phenyl]carbamate

• ChemBase ID: 264712
• Molecular Formular: C11H13F3N2O4S
• Molecular Mass: 326.2921296
• Monoisotopic Mass: 326.05481257
• SMILES: S(=O)(=O)(c1ccc(NC(=O)OCC(F)(F)F)cc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)c1ccc(cc1)NC(=O)OCC(F)(F)F)C
• InChI: InChI=1S/C11H13F3N2O4S/c1-16(2)21(18,19)9-5-3-8(4-6-9)15-10(17)20-7-11(12,13)14/h3-6H,7H2,1-2H3,(H,15,17)
• InChIKey: SJTFNWHEEXZLQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-[4-(dimethylsulfamoyl)phenyl]carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-[4-(dimethylsulfamoyl)phenyl]carbamate
• Synonyms: 2,2,2-trifluoroethyl N-[4-(dimethylsulfamoyl)phenyl]carbamate

Database IDs

• MDL Number: MFCD16547508
• PubChem SID: 164320622
• PubChem CID: 47002266

CALCULATED PROPERTIES

• Acid pKa: 12.571088
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8387264
• LogD (pH = 7.4): 1.8387237
• Log P: 1.8387264
• Molar Refractivity: 69.946 cm^3
• Polarizability: 26.327427 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.974

Product Information

• Purity: 95%