[(2,2,2-trifluoroethyl)sulfanyl]methanimidamide; trifluoromethanesulfonic acid

• ChemBase ID: 235544
• Molecular Formular: C4H6F6N2O3S2
• Molecular Mass: 308.2224592
• Monoisotopic Mass: 307.97240338
• SMILES: S(=O)(=O)(C(F)(F)F)O.C(CSC(=N)N)(F)(F)F
• Canonical SMILES: FC(S(=O)(=O)O)(F)F.NC(=N)SCC(F)(F)F
• InChI: InChI=1S/C3H5F3N2S.CHF3O3S/c4-3(5,6)1-9-2(7)8;2-1(3,4)8(5,6)7/h1H2,(H3,7,8);(H,5,6,7)
• InChIKey: AEXVSWAOYBCVHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,2,2-trifluoroethyl)sulfanyl]methanimidamide; trifluoromethanesulfonic acid
• IUPAC Traditional name: (2,2,2-trifluoroethyl)sulfanylmethanimidamide; trifluoromethanesulfonic acid
• Synonyms: [(2,2,2-trifluoroethyl)sulfanyl]methanimidamide; trifluoromethanesulfonic acid

Database IDs

• MDL Number: MFCD22196408
• PubChem SID: 164291454
• PubChem CID: 71755537

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3238019
• LogD (pH = 7.4): -1.2424113
• Log P: 1.0905132
• Molar Refractivity: 40.3294 cm^3
• Polarizability: 10.856938 Å^3
• Polar Surface Area: 49.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 0.369

Product Information

• Purity: 95%