3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one

C25H27F3O4S — CID 71109818

IUPAC3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
SMILESCc1cc(C)c(C2=C(O)CC(C(C)CS(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2=O)c(C)c1
InChIInChI=1S/C25H27F3O4S/c1-14-9-15(2)23(16(3)10-14)24-21(29)11-18(12-22(24)30)17(4)13-33(31,32)20-7-5-19(6-8-20)25(26,27)28/h5-10,17-18,29H,11-13H2,1-4H3
InChIKeyOQHBLMYTDQTXDT-UHFFFAOYSA-N
MW480.55 g/mol
LogP5.99
Rot. Bonds5

About 3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one

3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one (PubChem CID 71109818) has the molecular formula C25H27F3O4S and a molecular weight of 480.55 g/mol. Its IUPAC name is 3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
PubChem CID71109818
Molecular FormulaC25H27F3O4S
Molecular Weight480.55 g/mol
Exact Mass480.16
IUPAC Name3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
SMILESCc1cc(C)c(C2=C(O)CC(C(C)CS(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2=O)c(C)c1
InChIInChI=1S/C25H27F3O4S/c1-14-9-15(2)23(16(3)10-14)24-21(29)11-18(12-22(24)30)17(4)13-33(31,32)20-7-5-19(6-8-20)25(26,27)28/h5-10,17-18,29H,11-13H2,1-4H3
InChIKeyOQHBLMYTDQTXDT-UHFFFAOYSA-N
XLogP5.99
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.55
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one (CID 71109818) is 3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one is Cc1cc(C)c(C2=C(O)CC(C(C)CS(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2=O)c(C)c1.
What is the InChIKey of 3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one?
The InChIKey is OQHBLMYTDQTXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3O4S/c1-14-9-15(2)23(16(3)10-14)24-21(29)11-18(12-22(24)30)17(4)13-33(31,32)20-7-5-19(6-8-20)25(26,27)28/h5-10,17-18,29H,11-13H2,1-4H3.
What are the key properties of 3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one?
3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one has a molecular weight of 480.55 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 71109818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).