6-ethyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one

C20H18O4S — CID 11473693

IUPAC6-ethyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one
SMILESCCc1cc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1
InChIInChI=1S/C20H18O4S/c1-3-16-13-18(14-7-5-4-6-8-14)19(20(21)24-16)15-9-11-17(12-10-15)25(2,22)23/h4-13H,3H2,1-2H3
InChIKeyXYWPZLZWKITLIO-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.94
Rot. Bonds4

About 6-ethyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one

6-ethyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one (PubChem CID 11473693) has the molecular formula C20H18O4S and a molecular weight of 354.43 g/mol. Its IUPAC name is 6-ethyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one.

Molecular Properties

Compound Name6-ethyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one
PubChem CID11473693
Molecular FormulaC20H18O4S
Molecular Weight354.43 g/mol
Exact Mass354.09
IUPAC Name6-ethyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one
SMILESCCc1cc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1
InChIInChI=1S/C20H18O4S/c1-3-16-13-18(14-7-5-4-6-8-14)19(20(21)24-16)15-9-11-17(12-10-15)25(2,22)23/h4-13H,3H2,1-2H3
InChIKeyXYWPZLZWKITLIO-UHFFFAOYSA-N
XLogP3.94
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one?
The IUPAC name of 6-ethyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one (CID 11473693) is 6-ethyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one.
What is the SMILES notation for 6-ethyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one?
The canonical SMILES for 6-ethyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one is CCc1cc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1.
What is the InChIKey of 6-ethyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one?
The InChIKey is XYWPZLZWKITLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4S/c1-3-16-13-18(14-7-5-4-6-8-14)19(20(21)24-16)15-9-11-17(12-10-15)25(2,22)23/h4-13H,3H2,1-2H3.
What are the key properties of 6-ethyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one?
6-ethyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one has a molecular weight of 354.43 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one is sourced from PubChem (CID 11473693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).