3-[2-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one

C13H13F3O3S — CID 106584689

IUPAC3-[2-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one
SMILESO=C1CCCC(S(=O)(=O)c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C13H13F3O3S/c14-13(15,16)11-6-1-2-7-12(11)20(18,19)10-5-3-4-9(17)8-10/h1-2,6-7,10H,3-5,8H2
InChIKeyBISZHPJDXBNTGX-UHFFFAOYSA-N
MW306.30 g/mol
LogP2.99
Rot. Bonds2

About 3-[2-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one

3-[2-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one (PubChem CID 106584689) has the molecular formula C13H13F3O3S and a molecular weight of 306.30 g/mol. Its IUPAC name is 3-[2-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one.

Molecular Properties

Compound Name3-[2-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one
PubChem CID106584689
Molecular FormulaC13H13F3O3S
Molecular Weight306.30 g/mol
Exact Mass306.05
IUPAC Name3-[2-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one
SMILESO=C1CCCC(S(=O)(=O)c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C13H13F3O3S/c14-13(15,16)11-6-1-2-7-12(11)20(18,19)10-5-3-4-9(17)8-10/h1-2,6-7,10H,3-5,8H2
InChIKeyBISZHPJDXBNTGX-UHFFFAOYSA-N
XLogP2.99
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-nitrophenyl)sulfonylcyclohexan-1-one
CID 64722220
2-[2-(trifluoromethyl)phenyl]sulfonylcyclopentan-1-ol
CID 106585400
(2R)-2-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine
CID 71108110
1-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene
CID 90106963
lithium;hydride;4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentene-1-carboxylic acid
CID 173031965
carbonic acid;1-[(1S,3S)-3-cyclobutyloxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene
CID 90107384
2-amino-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-1-yl]ethanone
CID 67479866
N-methyl-2-[2-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-amine
CID 106584789
(1R,2R,4R)-2-cyclobutyloxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
CID 68793906
3-(benzenesulfonyl)cyclopentan-1-one
CID 64722631
N-[(1S,2S)-2-hydroxycyclohexyl]-2-(trifluoromethyl)benzenesulfonamide
CID 104953174
1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ol
CID 43394304

Frequently Asked Questions

What is the IUPAC name of 3-[2-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one?
The IUPAC name of 3-[2-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one (CID 106584689) is 3-[2-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one.
What is the SMILES notation for 3-[2-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one?
The canonical SMILES for 3-[2-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one is O=C1CCCC(S(=O)(=O)c2ccccc2C(F)(F)F)C1.
What is the InChIKey of 3-[2-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one?
The InChIKey is BISZHPJDXBNTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O3S/c14-13(15,16)11-6-1-2-7-12(11)20(18,19)10-5-3-4-9(17)8-10/h1-2,6-7,10H,3-5,8H2.
What are the key properties of 3-[2-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one?
3-[2-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one has a molecular weight of 306.30 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one is sourced from PubChem (CID 106584689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).