6-[3-(trifluoromethyl)phenyl]sulfonylhexan-3-one

C13H15F3O3S — CID 106807681

IUPAC6-[3-(trifluoromethyl)phenyl]sulfonylhexan-3-one
SMILESCCC(=O)CCCS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H15F3O3S/c1-2-11(17)6-4-8-20(18,19)12-7-3-5-10(9-12)13(14,15)16/h3,5,7,9H,2,4,6,8H2,1H3
InChIKeyWBWLOJXCFIAASY-UHFFFAOYSA-N
MW308.32 g/mol
LogP3.24
Rot. Bonds6

About 6-[3-(trifluoromethyl)phenyl]sulfonylhexan-3-one

6-[3-(trifluoromethyl)phenyl]sulfonylhexan-3-one (PubChem CID 106807681) has the molecular formula C13H15F3O3S and a molecular weight of 308.32 g/mol. Its IUPAC name is 6-[3-(trifluoromethyl)phenyl]sulfonylhexan-3-one.

Molecular Properties

Compound Name6-[3-(trifluoromethyl)phenyl]sulfonylhexan-3-one
PubChem CID106807681
Molecular FormulaC13H15F3O3S
Molecular Weight308.32 g/mol
Exact Mass308.07
IUPAC Name6-[3-(trifluoromethyl)phenyl]sulfonylhexan-3-one
SMILESCCC(=O)CCCS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H15F3O3S/c1-2-11(17)6-4-8-20(18,19)12-7-3-5-10(9-12)13(14,15)16/h3,5,7,9H,2,4,6,8H2,1H3
InChIKeyWBWLOJXCFIAASY-UHFFFAOYSA-N
XLogP3.24
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-one
CID 64643363
ethyl 3-[3-(trifluoromethyl)phenyl]sulfonylpropanoate
CID 43174233
3-[3-(trifluoromethyl)phenyl]sulfonylpropyl methanesulfonate
CID 162588700
1-[3-(2-hydroxypropan-2-yl)phenyl]sulfonylbutan-2-one;methane
CID 158091842
N,N-diethyl-3-(trifluoromethyl)benzenesulfonamide
CID 5088839
6-(2-fluorophenyl)sulfonylhexan-3-one
CID 106807678
1,1,1-trifluoro-2-(3-propylsulfonylphenyl)butan-2-ol
CID 83957465
N-[2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]-3-pyridinyl]propanamide
CID 154077259
1-[(4-methylphenyl)methylsulfonyl]-3-(trifluoromethyl)benzene
CID 177392501
3-[3-(trifluoromethyl)phenyl]sulfonylpropane-1,2-diol
CID 71977096
2-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]oxirane
CID 115474691
3-(benzenesulfonyl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 4286052

Frequently Asked Questions

What is the IUPAC name of 6-[3-(trifluoromethyl)phenyl]sulfonylhexan-3-one?
The IUPAC name of 6-[3-(trifluoromethyl)phenyl]sulfonylhexan-3-one (CID 106807681) is 6-[3-(trifluoromethyl)phenyl]sulfonylhexan-3-one.
What is the SMILES notation for 6-[3-(trifluoromethyl)phenyl]sulfonylhexan-3-one?
The canonical SMILES for 6-[3-(trifluoromethyl)phenyl]sulfonylhexan-3-one is CCC(=O)CCCS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-[3-(trifluoromethyl)phenyl]sulfonylhexan-3-one?
The InChIKey is WBWLOJXCFIAASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O3S/c1-2-11(17)6-4-8-20(18,19)12-7-3-5-10(9-12)13(14,15)16/h3,5,7,9H,2,4,6,8H2,1H3.
What are the key properties of 6-[3-(trifluoromethyl)phenyl]sulfonylhexan-3-one?
6-[3-(trifluoromethyl)phenyl]sulfonylhexan-3-one has a molecular weight of 308.32 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(trifluoromethyl)phenyl]sulfonylhexan-3-one is sourced from PubChem (CID 106807681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).