4-hydroxy-6-[2-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-3-(2,4,6-trimethylphenyl)pyran-2-one

C25H25F3O5S — CID 118410540

IUPAC4-hydroxy-6-[2-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-3-(2,4,6-trimethylphenyl)pyran-2-one
SMILESCc1cc(C)c(-c2c(O)cc(C(C)(C)CS(=O)(=O)c3ccc(C(F)(F)F)cc3)oc2=O)c(C)c1
InChIInChI=1S/C25H25F3O5S/c1-14-10-15(2)21(16(3)11-14)22-19(29)12-20(33-23(22)30)24(4,5)13-34(31,32)18-8-6-17(7-9-18)25(26,27)28/h6-12,29H,13H2,1-5H3
InChIKeySINNVRNRNIIHHO-UHFFFAOYSA-N
MW494.53 g/mol
LogP5.71
Rot. Bonds5

About 4-hydroxy-6-[2-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-3-(2,4,6-trimethylphenyl)pyran-2-one

4-hydroxy-6-[2-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-3-(2,4,6-trimethylphenyl)pyran-2-one (PubChem CID 118410540) has the molecular formula C25H25F3O5S and a molecular weight of 494.53 g/mol. Its IUPAC name is 4-hydroxy-6-[2-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-3-(2,4,6-trimethylphenyl)pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-[2-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-3-(2,4,6-trimethylphenyl)pyran-2-one
PubChem CID118410540
Molecular FormulaC25H25F3O5S
Molecular Weight494.53 g/mol
Exact Mass494.14
IUPAC Name4-hydroxy-6-[2-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-3-(2,4,6-trimethylphenyl)pyran-2-one
SMILESCc1cc(C)c(-c2c(O)cc(C(C)(C)CS(=O)(=O)c3ccc(C(F)(F)F)cc3)oc2=O)c(C)c1
InChIInChI=1S/C25H25F3O5S/c1-14-10-15(2)21(16(3)11-14)22-19(29)12-20(33-23(22)30)24(4,5)13-34(31,32)18-8-6-17(7-9-18)25(26,27)28/h6-12,29H,13H2,1-5H3
InChIKeySINNVRNRNIIHHO-UHFFFAOYSA-N
XLogP5.71
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.53
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-[2-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-3-(2,4,6-trimethylphenyl)pyran-2-one?
The IUPAC name of 4-hydroxy-6-[2-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-3-(2,4,6-trimethylphenyl)pyran-2-one (CID 118410540) is 4-hydroxy-6-[2-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-3-(2,4,6-trimethylphenyl)pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-[2-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-3-(2,4,6-trimethylphenyl)pyran-2-one?
The canonical SMILES for 4-hydroxy-6-[2-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-3-(2,4,6-trimethylphenyl)pyran-2-one is Cc1cc(C)c(-c2c(O)cc(C(C)(C)CS(=O)(=O)c3ccc(C(F)(F)F)cc3)oc2=O)c(C)c1.
What is the InChIKey of 4-hydroxy-6-[2-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-3-(2,4,6-trimethylphenyl)pyran-2-one?
The InChIKey is SINNVRNRNIIHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3O5S/c1-14-10-15(2)21(16(3)11-14)22-19(29)12-20(33-23(22)30)24(4,5)13-34(31,32)18-8-6-17(7-9-18)25(26,27)28/h6-12,29H,13H2,1-5H3.
What are the key properties of 4-hydroxy-6-[2-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-3-(2,4,6-trimethylphenyl)pyran-2-one?
4-hydroxy-6-[2-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-3-(2,4,6-trimethylphenyl)pyran-2-one has a molecular weight of 494.53 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-[2-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-3-(2,4,6-trimethylphenyl)pyran-2-one is sourced from PubChem (CID 118410540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).