[2-hydroxy-3-(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctylsulfanyl)propyl]-trimethylazanium chloride

C14H18ClF14NOS — CID 88717550

About [2-hydroxy-3-(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctylsulfanyl)propyl]-trimethylazanium chloride

[2-hydroxy-3-(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctylsulfanyl)propyl]-trimethylazanium chloride (PubChem CID 88717550) has the molecular formula C14H18ClF14NOS and a molecular weight of 549.80 g/mol. Its IUPAC name is [2-hydroxy-3-(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctylsulfanyl)propyl]-trimethylazanium chloride.

Molecular Properties

• Compound Name: [2-hydroxy-3-(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctylsulfanyl)propyl]-trimethylazanium chloride
• PubChem CID: 88717550
• Molecular Formula: C14H18ClF14NOS
• Molecular Weight: 549.80 g/mol
• Exact Mass: 549.06
• IUPAC Name: [2-hydroxy-3-(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctylsulfanyl)propyl]-trimethylazanium chloride
• SMILES: C[N+](C)(C)CC(O)CSC(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Cl-]
• InChI: InChI=1S/C14H18F14NOS.ClH/c1-29(2,3)5-7(30)6-31-8(15)4-9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)28;/h7-8,30H,4-6H2,1-3H3;1H/q+1;/p-1
• InChIKey: FKZJBPAGNUWQIJ-UHFFFAOYSA-M
• XLogP: 2.22
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.80
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctylsulfanyl)propyl]-trimethylazanium chloride?

The IUPAC name of [2-hydroxy-3-(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctylsulfanyl)propyl]-trimethylazanium chloride (CID 88717550) is [2-hydroxy-3-(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctylsulfanyl)propyl]-trimethylazanium chloride.

What is the SMILES notation for [2-hydroxy-3-(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctylsulfanyl)propyl]-trimethylazanium chloride?

The canonical SMILES for [2-hydroxy-3-(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctylsulfanyl)propyl]-trimethylazanium chloride is C[N+](C)(C)CC(O)CSC(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Cl-].

What is the InChIKey of [2-hydroxy-3-(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctylsulfanyl)propyl]-trimethylazanium chloride?

The InChIKey is FKZJBPAGNUWQIJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H18F14NOS.ClH/c1-29(2,3)5-7(30)6-31-8(15)4-9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)28;/h7-8,30H,4-6H2,1-3H3;1H/q+1;/p-1.

What are the key properties of [2-hydroxy-3-(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctylsulfanyl)propyl]-trimethylazanium chloride?

[2-hydroxy-3-(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctylsulfanyl)propyl]-trimethylazanium chloride has a molecular weight of 549.80 g/mol, XLogP of 2.22, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-3-(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctylsulfanyl)propyl]-trimethylazanium chloride is sourced from PubChem (CID 88717550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).