3-hydroxy-3-methyl-1-[5,6,6,6-tetrafluoro-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-5-(trifluoromethyl)hexyl]sulfonyl-1,3-azaphosphinan-3-ium

C16H21F14NO3PS+ — CID 162582873

About 3-hydroxy-3-methyl-1-[5,6,6,6-tetrafluoro-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-5-(trifluoromethyl)hexyl]sulfonyl-1,3-azaphosphinan-3-ium

3-hydroxy-3-methyl-1-[5,6,6,6-tetrafluoro-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-5-(trifluoromethyl)hexyl]sulfonyl-1,3-azaphosphinan-3-ium (PubChem CID 162582873) has the molecular formula C16H21F14NO3PS+ and a molecular weight of 604.36 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-1-[5,6,6,6-tetrafluoro-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-5-(trifluoromethyl)hexyl]sulfonyl-1,3-azaphosphinan-3-ium.

Molecular Properties

• Compound Name: 3-hydroxy-3-methyl-1-[5,6,6,6-tetrafluoro-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-5-(trifluoromethyl)hexyl]sulfonyl-1,3-azaphosphinan-3-ium
• PubChem CID: 162582873
• Molecular Formula: C16H21F14NO3PS+
• Molecular Weight: 604.36 g/mol
• Exact Mass: 604.08
• IUPAC Name: 3-hydroxy-3-methyl-1-[5,6,6,6-tetrafluoro-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-5-(trifluoromethyl)hexyl]sulfonyl-1,3-azaphosphinan-3-ium
• SMILES: C[P+]1(O)CCCN(S(=O)(=O)CCC(CC(F)(C(F)(F)F)C(F)(F)F)CC(F)(C(F)(F)F)C(F)(F)F)C1
• InChI: InChI=1S/C16H21F14NO3PS/c1-35(32)5-2-4-31(9-35)36(33,34)6-3-10(7-11(17,13(19,20)21)14(22,23)24)8-12(18,15(25,26)27)16(28,29)30/h10,32H,2-9H2,1H3/q+1
• InChIKey: AOPNIJNNKNJBMW-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.36
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-1-[5,6,6,6-tetrafluoro-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-5-(trifluoromethyl)hexyl]sulfonyl-1,3-azaphosphinan-3-ium?

The IUPAC name of 3-hydroxy-3-methyl-1-[5,6,6,6-tetrafluoro-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-5-(trifluoromethyl)hexyl]sulfonyl-1,3-azaphosphinan-3-ium (CID 162582873) is 3-hydroxy-3-methyl-1-[5,6,6,6-tetrafluoro-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-5-(trifluoromethyl)hexyl]sulfonyl-1,3-azaphosphinan-3-ium.

What is the SMILES notation for 3-hydroxy-3-methyl-1-[5,6,6,6-tetrafluoro-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-5-(trifluoromethyl)hexyl]sulfonyl-1,3-azaphosphinan-3-ium?

The canonical SMILES for 3-hydroxy-3-methyl-1-[5,6,6,6-tetrafluoro-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-5-(trifluoromethyl)hexyl]sulfonyl-1,3-azaphosphinan-3-ium is C[P+]1(O)CCCN(S(=O)(=O)CCC(CC(F)(C(F)(F)F)C(F)(F)F)CC(F)(C(F)(F)F)C(F)(F)F)C1.

What is the InChIKey of 3-hydroxy-3-methyl-1-[5,6,6,6-tetrafluoro-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-5-(trifluoromethyl)hexyl]sulfonyl-1,3-azaphosphinan-3-ium?

The InChIKey is AOPNIJNNKNJBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F14NO3PS/c1-35(32)5-2-4-31(9-35)36(33,34)6-3-10(7-11(17,13(19,20)21)14(22,23)24)8-12(18,15(25,26)27)16(28,29)30/h10,32H,2-9H2,1H3/q+1.

What are the key properties of 3-hydroxy-3-methyl-1-[5,6,6,6-tetrafluoro-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-5-(trifluoromethyl)hexyl]sulfonyl-1,3-azaphosphinan-3-ium?

3-hydroxy-3-methyl-1-[5,6,6,6-tetrafluoro-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-5-(trifluoromethyl)hexyl]sulfonyl-1,3-azaphosphinan-3-ium has a molecular weight of 604.36 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-3-methyl-1-[5,6,6,6-tetrafluoro-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-5-(trifluoromethyl)hexyl]sulfonyl-1,3-azaphosphinan-3-ium is sourced from PubChem (CID 162582873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).