5-[2,6-bis(trifluoromethyl)phenyl]-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one

C20H13ClF6O2S — CID 118708934

IUPAC5-[2,6-bis(trifluoromethyl)phenyl]-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one
SMILESO=C1CC(c2c(C(F)(F)F)cccc2C(F)(F)F)CC(O)=C1Sc1ccccc1Cl
InChIInChI=1S/C20H13ClF6O2S/c21-13-6-1-2-7-16(13)30-18-14(28)8-10(9-15(18)29)17-11(19(22,23)24)4-3-5-12(17)20(25,26)27/h1-7,10,28H,8-9H2
InChIKeyLGARZUXXEONOTJ-UHFFFAOYSA-N
MW466.83 g/mol
LogP7.39
Rot. Bonds3

About 5-[2,6-bis(trifluoromethyl)phenyl]-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one

5-[2,6-bis(trifluoromethyl)phenyl]-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one (PubChem CID 118708934) has the molecular formula C20H13ClF6O2S and a molecular weight of 466.83 g/mol. Its IUPAC name is 5-[2,6-bis(trifluoromethyl)phenyl]-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name5-[2,6-bis(trifluoromethyl)phenyl]-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one
PubChem CID118708934
Molecular FormulaC20H13ClF6O2S
Molecular Weight466.83 g/mol
Exact Mass466.02
IUPAC Name5-[2,6-bis(trifluoromethyl)phenyl]-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one
SMILESO=C1CC(c2c(C(F)(F)F)cccc2C(F)(F)F)CC(O)=C1Sc1ccccc1Cl
InChIInChI=1S/C20H13ClF6O2S/c21-13-6-1-2-7-16(13)30-18-14(28)8-10(9-15(18)29)17-11(19(22,23)24)4-3-5-12(17)20(25,26)27/h1-7,10,28H,8-9H2
InChIKeyLGARZUXXEONOTJ-UHFFFAOYSA-N
XLogP7.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.83
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2,6-bis(trifluoromethyl)phenyl]-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 5-[2,6-bis(trifluoromethyl)phenyl]-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one (CID 118708934) is 5-[2,6-bis(trifluoromethyl)phenyl]-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 5-[2,6-bis(trifluoromethyl)phenyl]-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 5-[2,6-bis(trifluoromethyl)phenyl]-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one is O=C1CC(c2c(C(F)(F)F)cccc2C(F)(F)F)CC(O)=C1Sc1ccccc1Cl.
What is the InChIKey of 5-[2,6-bis(trifluoromethyl)phenyl]-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one?
The InChIKey is LGARZUXXEONOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF6O2S/c21-13-6-1-2-7-16(13)30-18-14(28)8-10(9-15(18)29)17-11(19(22,23)24)4-3-5-12(17)20(25,26)27/h1-7,10,28H,8-9H2.
What are the key properties of 5-[2,6-bis(trifluoromethyl)phenyl]-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one?
5-[2,6-bis(trifluoromethyl)phenyl]-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one has a molecular weight of 466.83 g/mol, XLogP of 7.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-bis(trifluoromethyl)phenyl]-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 118708934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).