2,2,3,3,4,4,5,5-octafluoropentyl adamantane-1-sulfinate

• ChemBase ID: 96205
• Molecular Formular: C15H18F8O2S
• Molecular Mass: 414.3544456
• Monoisotopic Mass: 414.08997658
• SMILES: S(=O)(C12CC3CC(C1)CC(C2)C3)OCC(C(C(C(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(COS(=O)C12CC3CC(C2)CC(C1)C3)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C15H18F8O2S/c16-11(17)14(20,21)15(22,23)13(18,19)7-25-26(24)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-11H,1-7H2
• InChIKey: AFFARESYALGFCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,5,5-octafluoropentyl adamantane-1-sulfinate
• IUPAC Traditional name: 2,2,3,3,4,4,5,5-octafluoropentyl adamantane-1-sulfinate
• Synonyms: 2,2,3,3,4,4,5,5-octafluoropentyl adamantane-1-sulphinate

Database IDs

• MDL Number: MFCD01790161
• PubChem SID: 162082854
• PubChem CID: 1989181

CALCULATED PROPERTIES

• Acid pKa: 19.789541
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.8543
• LogD (pH = 7.4): 4.8543
• Log P: 4.8543
• Molar Refractivity: 74.1235 cm^3
• Polarizability: 29.379585 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true