2,2,2-trifluoroethyl N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]carbamate

• ChemBase ID: 264715
• Molecular Formular: C12H15F3N2O5S
• Molecular Mass: 356.3181096
• Monoisotopic Mass: 356.06537725
• SMILES: S(=O)(=O)(c1cc(NC(=O)OCC(F)(F)F)c(cc1)OC)N(C)C
• Canonical SMILES: COc1ccc(cc1NC(=O)OCC(F)(F)F)S(=O)(=O)N(C)C
• InChI: InChI=1S/C12H15F3N2O5S/c1-17(2)23(19,20)8-4-5-10(21-3)9(6-8)16-11(18)22-7-12(13,14)15/h4-6H,7H2,1-3H3,(H,16,18)
• InChIKey: FRFQTASFAWKKMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]carbamate
• Synonyms: 2,2,2-trifluoroethyl N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]carbamate

Database IDs

• MDL Number: MFCD15209537
• PubChem SID: 164320625
• PubChem CID: 47002267

CALCULATED PROPERTIES

• Acid pKa: 12.047686
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6810551
• LogD (pH = 7.4): 1.6810459
• Log P: 1.6810552
• Molar Refractivity: 76.4092 cm^3
• Polarizability: 28.89302 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.013

Product Information

• Purity: 95%