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

• ChemBase ID: 278864
• Molecular Formular: C5H7F7N2O3S2
• Molecular Mass: 340.2395024
• Monoisotopic Mass: 339.97863163
• SMILES: S(=O)(=O)(C(F)(F)F)O.C(C(F)F)(CSC(=N)N)(F)F
• Canonical SMILES: FC(S(=O)(=O)O)(F)F.FC(C(CSC(=N)N)(F)F)F
• InChI: InChI=1S/C4H6F4N2S.CHF3O3S/c5-2(6)4(7,8)1-11-3(9)10;2-1(3,4)8(5,6)7/h2H,1H2,(H3,9,10);(H,5,6,7)
• InChIKey: XYGVPLQKBLXVJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21602420
• PubChem SID: 164334774
• PubChem CID: 71758760

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3223388
• LogD (pH = 7.4): -1.2458872
• Log P: 1.0920521
• Molar Refractivity: 44.5213 cm^3
• Polarizability: 12.596425 Å^3
• Polar Surface Area: 49.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 1.166

Product Information

• Purity: 95%