N'-methyl[(2,2,3,3-tetrafluoropropyl)sulfanyl]methanimidamide; trifluoromethanesulfonic acid

• ChemBase ID: 278865
• Molecular Formular: C6H9F7N2O3S2
• Molecular Mass: 354.2660824
• Monoisotopic Mass: 353.9942817
• SMILES: S(=O)(=O)(C(F)(F)F)O.C(C(F)F)(CS/C(=N/C)/N)(F)F
• Canonical SMILES: FC(S(=O)(=O)O)(F)F.FC(C(CS/C(=N/C)/N)(F)F)F
• InChI: InChI=1S/C5H8F4N2S.CHF3O3S/c1-11-4(10)12-2-5(8,9)3(6)7;2-1(3,4)8(5,6)7/h3H,2H2,1H3,(H2,10,11);(H,5,6,7)
• InChIKey: OBWKXIGMPGLSJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-methyl[(2,2,3,3-tetrafluoropropyl)sulfanyl]methanimidamide; trifluoromethanesulfonic acid
• IUPAC Traditional name: N'-methyl(2,2,3,3-tetrafluoropropyl)sulfanylmethanimidamide; trifluoromethanesulfonic acid
• Synonyms: N'-methyl[(2,2,3,3-tetrafluoropropyl)sulfanyl]methanimidamide; trifluoromethanesulfonic acid

Database IDs

• MDL Number: MFCD21602421
• PubChem SID: 164334775
• PubChem CID: 71758762

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0941579
• LogD (pH = 7.4): -0.79398644
• Log P: 1.3157282
• Molar Refractivity: 39.0031 cm^3
• Polarizability: 14.34054 Å^3
• Polar Surface Area: 38.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.222

Product Information

• Purity: 95%