3-[4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylmethylsulfonyl)propyl]sulfonylcyclohexyl]oxolan-2-one

C15H17F9O8S3 — CID 162452999

IUPAC3-[4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylmethylsulfonyl)propyl]sulfonylcyclohexyl]oxolan-2-one
SMILESO=C1OCCC1C1CCC(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)CS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C15H17F9O8S3/c16-12(17,13(18,19)33(26,27)7-34(28,29)15(22,23)24)14(20,21)35(30,31)9-3-1-8(2-4-9)10-5-6-32-11(10)25/h8-10H,1-7H2
InChIKeyBQKNQGQHJKWHOZ-UHFFFAOYSA-N
MW592.48 g/mol
LogP2.65
Rot. Bonds8

About 3-[4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylmethylsulfonyl)propyl]sulfonylcyclohexyl]oxolan-2-one

3-[4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylmethylsulfonyl)propyl]sulfonylcyclohexyl]oxolan-2-one (PubChem CID 162452999) has the molecular formula C15H17F9O8S3 and a molecular weight of 592.48 g/mol. Its IUPAC name is 3-[4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylmethylsulfonyl)propyl]sulfonylcyclohexyl]oxolan-2-one.

Molecular Properties

Compound Name3-[4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylmethylsulfonyl)propyl]sulfonylcyclohexyl]oxolan-2-one
PubChem CID162452999
Molecular FormulaC15H17F9O8S3
Molecular Weight592.48 g/mol
Exact Mass591.99
IUPAC Name3-[4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylmethylsulfonyl)propyl]sulfonylcyclohexyl]oxolan-2-one
SMILESO=C1OCCC1C1CCC(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)CS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C15H17F9O8S3/c16-12(17,13(18,19)33(26,27)7-34(28,29)15(22,23)24)14(20,21)35(30,31)9-3-1-8(2-4-9)10-5-6-32-11(10)25/h8-10H,1-7H2
InChIKeyBQKNQGQHJKWHOZ-UHFFFAOYSA-N
XLogP2.65
TPSA128.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.48
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylmethylsulfonyl)propyl]sulfonylcyclohexyl]oxolan-2-one?
The IUPAC name of 3-[4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylmethylsulfonyl)propyl]sulfonylcyclohexyl]oxolan-2-one (CID 162452999) is 3-[4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylmethylsulfonyl)propyl]sulfonylcyclohexyl]oxolan-2-one.
What is the SMILES notation for 3-[4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylmethylsulfonyl)propyl]sulfonylcyclohexyl]oxolan-2-one?
The canonical SMILES for 3-[4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylmethylsulfonyl)propyl]sulfonylcyclohexyl]oxolan-2-one is O=C1OCCC1C1CCC(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)CS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 3-[4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylmethylsulfonyl)propyl]sulfonylcyclohexyl]oxolan-2-one?
The InChIKey is BQKNQGQHJKWHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F9O8S3/c16-12(17,13(18,19)33(26,27)7-34(28,29)15(22,23)24)14(20,21)35(30,31)9-3-1-8(2-4-9)10-5-6-32-11(10)25/h8-10H,1-7H2.
What are the key properties of 3-[4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylmethylsulfonyl)propyl]sulfonylcyclohexyl]oxolan-2-one?
3-[4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylmethylsulfonyl)propyl]sulfonylcyclohexyl]oxolan-2-one has a molecular weight of 592.48 g/mol, XLogP of 2.65, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylmethylsulfonyl)propyl]sulfonylcyclohexyl]oxolan-2-one is sourced from PubChem (CID 162452999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).