N-[3,5-bis(trifluoromethyl)benzenesulfonyl]-2-chloroethanimidamide

• ChemBase ID: 95628
• Molecular Formular: C10H7ClF6N2O2S
• Molecular Mass: 368.6831992
• Monoisotopic Mass: 367.98209547
• SMILES: S(=O)(=O)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=N)CCl
• Canonical SMILES: ClCC(=N)NS(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C10H7ClF6N2O2S/c11-4-8(18)19-22(20,21)7-2-5(9(12,13)14)1-6(3-7)10(15,16)17/h1-3H,4H2,(H2,18,19)
• InChIKey: YYABOKCHUABDAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3,5-bis(trifluoromethyl)benzenesulfonyl]-2-chloroethanimidamide
• IUPAC Traditional name: N-[3,5-bis(trifluoromethyl)benzenesulfonyl]-2-chloroethanimidamide
• Synonyms: N1-(2-chloroethanimidoyl)-3,5-di(trifluoromethyl)benzene-1-sulphonamide

Database IDs

• MDL Number: MFCD00120481
• PubChem SID: 162082277
• PubChem CID: 9582276

CALCULATED PROPERTIES

• Acid pKa: 9.441642
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.873532
• LogD (pH = 7.4): 2.8701088
• Log P: 2.8735871
• Molar Refractivity: 76.9544 cm^3
• Polarizability: 24.957336 Å^3
• Polar Surface Area: 70.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true