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

C20H15F3O6S — CID 11396529

IUPAC6-methyl-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethoxy)phenoxy]pyran-4-one
SMILESCc1cc(=O)c(Oc2ccc(OC(F)(F)F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIInChI=1S/C20H15F3O6S/c1-12-11-17(24)19(28-14-5-7-15(8-6-14)29-20(21,22)23)18(27-12)13-3-9-16(10-4-13)30(2,25)26/h3-11H,1-2H3
InChIKeyKKQSTHNEWWOUJM-UHFFFAOYSA-N
MW440.40 g/mol
LogP4.71
Rot. Bonds5

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

6-methyl-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethoxy)phenoxy]pyran-4-one (PubChem CID 11396529) has the molecular formula C20H15F3O6S and a molecular weight of 440.40 g/mol. Its IUPAC name is 6-methyl-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethoxy)phenoxy]pyran-4-one.

Molecular Properties

Compound Name6-methyl-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethoxy)phenoxy]pyran-4-one
PubChem CID11396529
Molecular FormulaC20H15F3O6S
Molecular Weight440.40 g/mol
Exact Mass440.05
IUPAC Name6-methyl-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethoxy)phenoxy]pyran-4-one
SMILESCc1cc(=O)c(Oc2ccc(OC(F)(F)F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIInChI=1S/C20H15F3O6S/c1-12-11-17(24)19(28-14-5-7-15(8-6-14)29-20(21,22)23)18(27-12)13-3-9-16(10-4-13)30(2,25)26/h3-11H,1-2H3
InChIKeyKKQSTHNEWWOUJM-UHFFFAOYSA-N
XLogP4.71
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.40
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethoxy)phenoxy]pyran-4-one?
The IUPAC name of 6-methyl-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethoxy)phenoxy]pyran-4-one (CID 11396529) is 6-methyl-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethoxy)phenoxy]pyran-4-one.
What is the SMILES notation for 6-methyl-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethoxy)phenoxy]pyran-4-one?
The canonical SMILES for 6-methyl-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethoxy)phenoxy]pyran-4-one is Cc1cc(=O)c(Oc2ccc(OC(F)(F)F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)o1.
What is the InChIKey of 6-methyl-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethoxy)phenoxy]pyran-4-one?
The InChIKey is KKQSTHNEWWOUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3O6S/c1-12-11-17(24)19(28-14-5-7-15(8-6-14)29-20(21,22)23)18(27-12)13-3-9-16(10-4-13)30(2,25)26/h3-11H,1-2H3.
What are the key properties of 6-methyl-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethoxy)phenoxy]pyran-4-one?
6-methyl-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethoxy)phenoxy]pyran-4-one has a molecular weight of 440.40 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethoxy)phenoxy]pyran-4-one is sourced from PubChem (CID 11396529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).