1-[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfanylpropan-2-ol chloride

C15H18ClF14OS- — CID 162072985

About 1-[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfanylpropan-2-ol chloride

1-[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfanylpropan-2-ol chloride (PubChem CID 162072985) has the molecular formula C15H18ClF14OS- and a molecular weight of 547.80 g/mol. Its IUPAC name is 1-[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfanylpropan-2-ol chloride.

Molecular Properties

• Compound Name: 1-[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfanylpropan-2-ol chloride
• PubChem CID: 162072985
• Molecular Formula: C15H18ClF14OS-
• Molecular Weight: 547.80 g/mol
• Exact Mass: 547.05
• IUPAC Name: 1-[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfanylpropan-2-ol chloride
• SMILES: CC(O)CSCCCC(CC(F)(C(F)(F)F)C(F)(F)F)CC(F)(C(F)(F)F)C(F)(F)F.[Cl-]
• InChI: InChI=1S/C15H18F14OS.ClH/c1-8(30)7-31-4-2-3-9(5-10(16,12(18,19)20)13(21,22)23)6-11(17,14(24,25)26)15(27,28)29;/h8-9,30H,2-7H2,1H3;1H/p-1
• InChIKey: ZBIKYCJZABCOKS-UHFFFAOYSA-M
• XLogP: 3.95
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.80
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfanylpropan-2-ol chloride?

The IUPAC name of 1-[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfanylpropan-2-ol chloride (CID 162072985) is 1-[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfanylpropan-2-ol chloride.

What is the SMILES notation for 1-[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfanylpropan-2-ol chloride?

The canonical SMILES for 1-[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfanylpropan-2-ol chloride is CC(O)CSCCCC(CC(F)(C(F)(F)F)C(F)(F)F)CC(F)(C(F)(F)F)C(F)(F)F.[Cl-].

What is the InChIKey of 1-[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfanylpropan-2-ol chloride?

The InChIKey is ZBIKYCJZABCOKS-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H18F14OS.ClH/c1-8(30)7-31-4-2-3-9(5-10(16,12(18,19)20)13(21,22)23)6-11(17,14(24,25)26)15(27,28)29;/h8-9,30H,2-7H2,1H3;1H/p-1.

What are the key properties of 1-[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfanylpropan-2-ol chloride?

1-[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfanylpropan-2-ol chloride has a molecular weight of 547.80 g/mol, XLogP of 3.95, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfanylpropan-2-ol chloride is sourced from PubChem (CID 162072985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).