6-methyl-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenoxy]pyran-4-one

C20H15F3O5S — CID 11281693

IUPAC6-methyl-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenoxy]pyran-4-one
SMILESCc1cc(=O)c(Oc2ccc(C(F)(F)F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIInChI=1S/C20H15F3O5S/c1-12-11-17(24)19(28-15-7-5-14(6-8-15)20(21,22)23)18(27-12)13-3-9-16(10-4-13)29(2,25)26/h3-11H,1-2H3
InChIKeyBGHFCHXCWWBAAP-UHFFFAOYSA-N
MW424.40 g/mol
LogP4.83
Rot. Bonds4

About 6-methyl-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenoxy]pyran-4-one

6-methyl-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenoxy]pyran-4-one (PubChem CID 11281693) has the molecular formula C20H15F3O5S and a molecular weight of 424.40 g/mol. Its IUPAC name is 6-methyl-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenoxy]pyran-4-one.

Molecular Properties

Compound Name6-methyl-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenoxy]pyran-4-one
PubChem CID11281693
Molecular FormulaC20H15F3O5S
Molecular Weight424.40 g/mol
Exact Mass424.06
IUPAC Name6-methyl-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenoxy]pyran-4-one
SMILESCc1cc(=O)c(Oc2ccc(C(F)(F)F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIInChI=1S/C20H15F3O5S/c1-12-11-17(24)19(28-15-7-5-14(6-8-15)20(21,22)23)18(27-12)13-3-9-16(10-4-13)29(2,25)26/h3-11H,1-2H3
InChIKeyBGHFCHXCWWBAAP-UHFFFAOYSA-N
XLogP4.83
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-methyl-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethoxy)phenoxy]pyran-4-one
CID 11396529
6-(difluoromethyl)-3-(4-methylphenoxy)-2-(4-methylsulfonylphenyl)pyran-4-one
CID 10223003
3-(2-chloro-4-methoxyphenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one
CID 11384636
3-cyclohexyl-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one
CID 11439406
1-tert-butyl-4-(4-methylsulfonylphenoxy)benzene
CID 153290833
2-methyl-7-(trifluoromethyl)chromen-4-one
CID 125486339
3,6-dimethyl-4-[4-(trifluoromethyl)phenyl]pyran-2-one
CID 25189233
3-(4-bromo-2-fluorophenoxy)-6-(hydroxymethyl)-2-(4-methylsulfonylphenyl)pyran-4-one
CID 10227023
1-[3-fluoro-5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-4-(trifluoromethyl)benzene
CID 23370279
2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)aniline
CID 16754337
1-[4-methyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-(trifluoromethyl)benzene
CID 22917692
1-[4-fluoro-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-(trifluoromethyl)benzene
CID 22917511

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenoxy]pyran-4-one?
The IUPAC name of 6-methyl-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenoxy]pyran-4-one (CID 11281693) is 6-methyl-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenoxy]pyran-4-one.
What is the SMILES notation for 6-methyl-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenoxy]pyran-4-one?
The canonical SMILES for 6-methyl-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenoxy]pyran-4-one is Cc1cc(=O)c(Oc2ccc(C(F)(F)F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)o1.
What is the InChIKey of 6-methyl-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenoxy]pyran-4-one?
The InChIKey is BGHFCHXCWWBAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3O5S/c1-12-11-17(24)19(28-15-7-5-14(6-8-15)20(21,22)23)18(27-12)13-3-9-16(10-4-13)29(2,25)26/h3-11H,1-2H3.
What are the key properties of 6-methyl-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenoxy]pyran-4-one?
6-methyl-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenoxy]pyran-4-one has a molecular weight of 424.40 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenoxy]pyran-4-one is sourced from PubChem (CID 11281693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).