4-(4-methylsulfonylphenyl)-3-phenyloxolan-2-one

C17H16O4S — CID 74994976

IUPAC4-(4-methylsulfonylphenyl)-3-phenyloxolan-2-one
SMILESCS(=O)(=O)c1ccc(C2COC(=O)C2c2ccccc2)cc1
InChIInChI=1S/C17H16O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10,15-16H,11H2,1H3
InChIKeyPHCFUFKRCHEUTJ-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.51
Rot. Bonds3

About 4-(4-methylsulfonylphenyl)-3-phenyloxolan-2-one

4-(4-methylsulfonylphenyl)-3-phenyloxolan-2-one (PubChem CID 74994976) has the molecular formula C17H16O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is 4-(4-methylsulfonylphenyl)-3-phenyloxolan-2-one.

Molecular Properties

Compound Name4-(4-methylsulfonylphenyl)-3-phenyloxolan-2-one
PubChem CID74994976
Molecular FormulaC17H16O4S
Molecular Weight316.38 g/mol
Exact Mass316.08
IUPAC Name4-(4-methylsulfonylphenyl)-3-phenyloxolan-2-one
SMILESCS(=O)(=O)c1ccc(C2COC(=O)C2c2ccccc2)cc1
InChIInChI=1S/C17H16O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10,15-16H,11H2,1H3
InChIKeyPHCFUFKRCHEUTJ-UHFFFAOYSA-N
XLogP2.51
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfonylphenyl)-3-phenyloxolan-2-one?
The IUPAC name of 4-(4-methylsulfonylphenyl)-3-phenyloxolan-2-one (CID 74994976) is 4-(4-methylsulfonylphenyl)-3-phenyloxolan-2-one.
What is the SMILES notation for 4-(4-methylsulfonylphenyl)-3-phenyloxolan-2-one?
The canonical SMILES for 4-(4-methylsulfonylphenyl)-3-phenyloxolan-2-one is CS(=O)(=O)c1ccc(C2COC(=O)C2c2ccccc2)cc1.
What is the InChIKey of 4-(4-methylsulfonylphenyl)-3-phenyloxolan-2-one?
The InChIKey is PHCFUFKRCHEUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10,15-16H,11H2,1H3.
What are the key properties of 4-(4-methylsulfonylphenyl)-3-phenyloxolan-2-one?
4-(4-methylsulfonylphenyl)-3-phenyloxolan-2-one has a molecular weight of 316.38 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfonylphenyl)-3-phenyloxolan-2-one is sourced from PubChem (CID 74994976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).