3-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyran-2-one

C13H9F3O4S — CID 139982938

IUPAC3-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyran-2-one
SMILESCS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)oc2=O)cc1
InChIInChI=1S/C13H9F3O4S/c1-21(18,19)9-4-2-8(3-5-9)10-6-7-11(13(14,15)16)20-12(10)17/h2-7H,1H3
InChIKeyVEJONBWSFFEJJP-UHFFFAOYSA-N
MW318.27 g/mol
LogP2.73
Rot. Bonds2

About 3-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyran-2-one

3-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyran-2-one (PubChem CID 139982938) has the molecular formula C13H9F3O4S and a molecular weight of 318.27 g/mol. Its IUPAC name is 3-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyran-2-one.

Molecular Properties

Compound Name3-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyran-2-one
PubChem CID139982938
Molecular FormulaC13H9F3O4S
Molecular Weight318.27 g/mol
Exact Mass318.02
IUPAC Name3-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyran-2-one
SMILESCS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)oc2=O)cc1
InChIInChI=1S/C13H9F3O4S/c1-21(18,19)9-4-2-8(3-5-9)10-6-7-11(13(14,15)16)20-12(10)17/h2-7H,1H3
InChIKeyVEJONBWSFFEJJP-UHFFFAOYSA-N
XLogP2.73
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.27
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)aniline
CID 16754337
4-methyl-1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)benzene
CID 126737250
1,2-dichloro-4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]benzene
CID 16754543
1-[4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]phenyl]ethanone
CID 16753959
1-fluoro-2-methyl-4-[2-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenyl]benzene
CID 16754440
3-(4-methylsulfonylphenyl)-4,6-diphenylpyran-2-one
CID 11475133
4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)aniline
CID 171391113
1-(1,1-difluoroethyl)-4-methylsulfonylbenzene
CID 116841572
1-isocyano-2-(4-methylsulfonylphenyl)benzene
CID 165176438
2-(3-methoxyphenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)benzene
CID 16754445
6-methylsulfanyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one
CID 11406134
4-methylsulfonyl-1,2-diphenylbenzene;sulfane;trifluoromethanesulfonic acid
CID 174583563

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyran-2-one?
The IUPAC name of 3-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyran-2-one (CID 139982938) is 3-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyran-2-one.
What is the SMILES notation for 3-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyran-2-one?
The canonical SMILES for 3-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyran-2-one is CS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)oc2=O)cc1.
What is the InChIKey of 3-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyran-2-one?
The InChIKey is VEJONBWSFFEJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3O4S/c1-21(18,19)9-4-2-8(3-5-9)10-6-7-11(13(14,15)16)20-12(10)17/h2-7H,1H3.
What are the key properties of 3-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyran-2-one?
3-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyran-2-one has a molecular weight of 318.27 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyran-2-one is sourced from PubChem (CID 139982938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).