3-(4-methylsulfonylphenyl)-4-phenyl-6-propan-2-ylpyran-2-one

C21H20O4S — CID 11485473

IUPAC3-(4-methylsulfonylphenyl)-4-phenyl-6-propan-2-ylpyran-2-one
SMILESCC(C)c1cc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1
InChIInChI=1S/C21H20O4S/c1-14(2)19-13-18(15-7-5-4-6-8-15)20(21(22)25-19)16-9-11-17(12-10-16)26(3,23)24/h4-14H,1-3H3
InChIKeyQPGGNWDUCHINFV-UHFFFAOYSA-N
MW368.45 g/mol
LogP4.50
Rot. Bonds4

About 3-(4-methylsulfonylphenyl)-4-phenyl-6-propan-2-ylpyran-2-one

3-(4-methylsulfonylphenyl)-4-phenyl-6-propan-2-ylpyran-2-one (PubChem CID 11485473) has the molecular formula C21H20O4S and a molecular weight of 368.45 g/mol. Its IUPAC name is 3-(4-methylsulfonylphenyl)-4-phenyl-6-propan-2-ylpyran-2-one.

Molecular Properties

Compound Name3-(4-methylsulfonylphenyl)-4-phenyl-6-propan-2-ylpyran-2-one
PubChem CID11485473
Molecular FormulaC21H20O4S
Molecular Weight368.45 g/mol
Exact Mass368.11
IUPAC Name3-(4-methylsulfonylphenyl)-4-phenyl-6-propan-2-ylpyran-2-one
SMILESCC(C)c1cc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1
InChIInChI=1S/C21H20O4S/c1-14(2)19-13-18(15-7-5-4-6-8-15)20(21(22)25-19)16-9-11-17(12-10-16)26(3,23)24/h4-14H,1-3H3
InChIKeyQPGGNWDUCHINFV-UHFFFAOYSA-N
XLogP4.50
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfonylphenyl)-4-phenyl-6-propan-2-ylpyran-2-one?
The IUPAC name of 3-(4-methylsulfonylphenyl)-4-phenyl-6-propan-2-ylpyran-2-one (CID 11485473) is 3-(4-methylsulfonylphenyl)-4-phenyl-6-propan-2-ylpyran-2-one.
What is the SMILES notation for 3-(4-methylsulfonylphenyl)-4-phenyl-6-propan-2-ylpyran-2-one?
The canonical SMILES for 3-(4-methylsulfonylphenyl)-4-phenyl-6-propan-2-ylpyran-2-one is CC(C)c1cc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1.
What is the InChIKey of 3-(4-methylsulfonylphenyl)-4-phenyl-6-propan-2-ylpyran-2-one?
The InChIKey is QPGGNWDUCHINFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O4S/c1-14(2)19-13-18(15-7-5-4-6-8-15)20(21(22)25-19)16-9-11-17(12-10-16)26(3,23)24/h4-14H,1-3H3.
What are the key properties of 3-(4-methylsulfonylphenyl)-4-phenyl-6-propan-2-ylpyran-2-one?
3-(4-methylsulfonylphenyl)-4-phenyl-6-propan-2-ylpyran-2-one has a molecular weight of 368.45 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonylphenyl)-4-phenyl-6-propan-2-ylpyran-2-one is sourced from PubChem (CID 11485473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).