4-[1-(trifluoromethylsulfonyl)butan-2-yl]cyclohexan-1-one

C11H17F3O3S — CID 58562613

IUPAC4-[1-(trifluoromethylsulfonyl)butan-2-yl]cyclohexan-1-one
SMILESCCC(CS(=O)(=O)C(F)(F)F)C1CCC(=O)CC1
InChIInChI=1S/C11H17F3O3S/c1-2-8(7-18(16,17)11(12,13)14)9-3-5-10(15)6-4-9/h8-9H,2-7H2,1H3
InChIKeyBCVGTLLEJQEPBQ-UHFFFAOYSA-N
MW286.31 g/mol
LogP2.71
Rot. Bonds4

About 4-[1-(trifluoromethylsulfonyl)butan-2-yl]cyclohexan-1-one

4-[1-(trifluoromethylsulfonyl)butan-2-yl]cyclohexan-1-one (PubChem CID 58562613) has the molecular formula C11H17F3O3S and a molecular weight of 286.31 g/mol. Its IUPAC name is 4-[1-(trifluoromethylsulfonyl)butan-2-yl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[1-(trifluoromethylsulfonyl)butan-2-yl]cyclohexan-1-one
PubChem CID58562613
Molecular FormulaC11H17F3O3S
Molecular Weight286.31 g/mol
Exact Mass286.09
IUPAC Name4-[1-(trifluoromethylsulfonyl)butan-2-yl]cyclohexan-1-one
SMILESCCC(CS(=O)(=O)C(F)(F)F)C1CCC(=O)CC1
InChIInChI=1S/C11H17F3O3S/c1-2-8(7-18(16,17)11(12,13)14)9-3-5-10(15)6-4-9/h8-9H,2-7H2,1H3
InChIKeyBCVGTLLEJQEPBQ-UHFFFAOYSA-N
XLogP2.71
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(trifluoromethylsulfonyl)butan-2-yl]cyclohexan-1-one?
The IUPAC name of 4-[1-(trifluoromethylsulfonyl)butan-2-yl]cyclohexan-1-one (CID 58562613) is 4-[1-(trifluoromethylsulfonyl)butan-2-yl]cyclohexan-1-one.
What is the SMILES notation for 4-[1-(trifluoromethylsulfonyl)butan-2-yl]cyclohexan-1-one?
The canonical SMILES for 4-[1-(trifluoromethylsulfonyl)butan-2-yl]cyclohexan-1-one is CCC(CS(=O)(=O)C(F)(F)F)C1CCC(=O)CC1.
What is the InChIKey of 4-[1-(trifluoromethylsulfonyl)butan-2-yl]cyclohexan-1-one?
The InChIKey is BCVGTLLEJQEPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3O3S/c1-2-8(7-18(16,17)11(12,13)14)9-3-5-10(15)6-4-9/h8-9H,2-7H2,1H3.
What are the key properties of 4-[1-(trifluoromethylsulfonyl)butan-2-yl]cyclohexan-1-one?
4-[1-(trifluoromethylsulfonyl)butan-2-yl]cyclohexan-1-one has a molecular weight of 286.31 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(trifluoromethylsulfonyl)butan-2-yl]cyclohexan-1-one is sourced from PubChem (CID 58562613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).