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

• ChemBase ID: 278868
• Molecular Formular: C10H15F7N2O4S2
• Molecular Mass: 424.3559224
• Monoisotopic Mass: 424.03614651
• SMILES: S(=O)(=O)(C(F)(F)F)O.C(C(F)F)(CS/C(=N/CC1OCCC1)/N)(F)F
• Canonical SMILES: OS(=O)(=O)C(F)(F)F.N/C(=N\CC1CCCO1)/SCC(C(F)F)(F)F
• InChI: InChI=1S/C9H14F4N2OS.CHF3O3S/c10-7(11)9(12,13)5-17-8(14)15-4-6-2-1-3-16-6;2-1(3,4)8(5,6)7/h6-7H,1-5H2,(H2,14,15);(H,5,6,7)
• InChIKey: FOIBKRWSHJGZES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22056446
• PubChem SID: 164334778
• PubChem CID: 71758768

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6324147
• LogD (pH = 7.4): 0.32336894
• Log P: 1.7343172
• Molar Refractivity: 57.2578 cm^3
• Polarizability: 21.550644 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 2.561

Product Information

• Purity: 95%