3-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)sulfanyl]propan-1-ol

• ChemBase ID: 12101
• Molecular Formular: C13H11F17OS
• Molecular Mass: 538.2636944
• Monoisotopic Mass: 538.02591571
• SMILES: C(CCSCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
• Canonical SMILES: OCCCSCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C13H11F17OS/c14-6(15,2-5-32-4-1-3-31)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h31H,1-5H2
• InChIKey: MQUNHCVXSGLKTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)sulfanyl]propan-1-ol
• IUPAC Traditional name: 3-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)sulfanyl]propan-1-ol
• Synonyms: 6-(Perfluorooctyl)-4-thiahexan-1-ol

Database IDs

• CAS Number: 36880-07-6
• MDL Number: MFCD03094158
• PubChem SID: 160975408
• PubChem CID: 169828

CALCULATED PROPERTIES

• Acid pKa: 15.947294
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 6.5157795
• LogD (pH = 7.4): 6.5157795
• Log P: 6.5157795
• Molar Refractivity: 72.7257 cm^3
• Polarizability: 27.63588 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 70-70.5°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%