3-cyclohexyl-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one

C19H22O4S — CID 11439406

IUPAC3-cyclohexyl-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one
SMILESCc1cc(=O)c(C2CCCCC2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIInChI=1S/C19H22O4S/c1-13-12-17(20)18(14-6-4-3-5-7-14)19(23-13)15-8-10-16(11-9-15)24(2,21)22/h8-12,14H,3-7H2,1-2H3
InChIKeyKNZNJFBLNTYAEP-UHFFFAOYSA-N
MW346.45 g/mol
LogP4.07
Rot. Bonds3

About 3-cyclohexyl-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one

3-cyclohexyl-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one (PubChem CID 11439406) has the molecular formula C19H22O4S and a molecular weight of 346.45 g/mol. Its IUPAC name is 3-cyclohexyl-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one.

Molecular Properties

Compound Name3-cyclohexyl-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one
PubChem CID11439406
Molecular FormulaC19H22O4S
Molecular Weight346.45 g/mol
Exact Mass346.12
IUPAC Name3-cyclohexyl-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one
SMILESCc1cc(=O)c(C2CCCCC2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIInChI=1S/C19H22O4S/c1-13-12-17(20)18(14-6-4-3-5-7-14)19(23-13)15-8-10-16(11-9-15)24(2,21)22/h8-12,14H,3-7H2,1-2H3
InChIKeyKNZNJFBLNTYAEP-UHFFFAOYSA-N
XLogP4.07
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one?
The IUPAC name of 3-cyclohexyl-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one (CID 11439406) is 3-cyclohexyl-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one.
What is the SMILES notation for 3-cyclohexyl-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one?
The canonical SMILES for 3-cyclohexyl-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one is Cc1cc(=O)c(C2CCCCC2)c(-c2ccc(S(C)(=O)=O)cc2)o1.
What is the InChIKey of 3-cyclohexyl-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one?
The InChIKey is KNZNJFBLNTYAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4S/c1-13-12-17(20)18(14-6-4-3-5-7-14)19(23-13)15-8-10-16(11-9-15)24(2,21)22/h8-12,14H,3-7H2,1-2H3.
What are the key properties of 3-cyclohexyl-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one?
3-cyclohexyl-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one has a molecular weight of 346.45 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one is sourced from PubChem (CID 11439406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).