2-[(2,2,3,3-tetrafluoropropyl)sulfanyl]-1,4,5,6-tetrahydropyrimidine; trifluoromethanesulfonic acid

• ChemBase ID: 278867
• Molecular Formular: C8H11F7N2O3S2
• Molecular Mass: 380.3033624
• Monoisotopic Mass: 380.00993176
• SMILES: S(=O)(=O)(C(F)(F)F)O.C(C(F)F)(CSC1=NCCCN1)(F)F
• Canonical SMILES: OS(=O)(=O)C(F)(F)F.FC(C(CSC1=NCCCN1)(F)F)F
• InChI: InChI=1S/C7H10F4N2S.CHF3O3S/c8-5(9)7(10,11)4-14-6-12-2-1-3-13-6;2-1(3,4)8(5,6)7/h5H,1-4H2,(H,12,13);(H,5,6,7)
• InChIKey: DNWJVTOSABYULD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,2,3,3-tetrafluoropropyl)sulfanyl]-1,4,5,6-tetrahydropyrimidine; trifluoromethanesulfonic acid
• IUPAC Traditional name: 2-[(2,2,3,3-tetrafluoropropyl)sulfanyl]-1,4,5,6-tetrahydropyrimidine; trifluoromethanesulfonic acid
• Synonyms: 2-[(2,2,3,3-tetrafluoropropyl)sulfanyl]-1,4,5,6-tetrahydropyrimidine; trifluoromethanesulfonic acid

Database IDs

• MDL Number: MFCD21602422
• PubChem SID: 164334777
• PubChem CID: 71758766

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9156458
• LogD (pH = 7.4): -0.2975525
• Log P: 1.4817723
• Molar Refractivity: 46.6741 cm^3
• Polarizability: 17.200268 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 0.702

Product Information

• Purity: 95%