2-[4-(Methanesulfonyl)phenyl]-2-oxoethyl phenylacetate

C17H16O5S — CID 15549911

IUPAC[2-(4-methylsulfonylphenyl)-2-oxoethyl] 2-phenylacetate
SMILESCS(=O)(=O)C1=CC=C(C=C1)C(=O)COC(=O)CC2=CC=CC=C2
InChIInChI=1S/C17H16O5S/c1-23(20,21)15-9-7-14(8-10-15)16(18)12-22-17(19)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3
InChIKeyFFGBLORBEKAYGC-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.40
Rot. Bonds7

About 2-[4-(Methanesulfonyl)phenyl]-2-oxoethyl phenylacetate

2-[4-(Methanesulfonyl)phenyl]-2-oxoethyl phenylacetate (PubChem CID 15549911) has the molecular formula C17H16O5S and a molecular weight of 332.40 g/mol. Its IUPAC name is [2-(4-methylsulfonylphenyl)-2-oxoethyl] 2-phenylacetate.

Molecular Properties

Compound Name2-[4-(Methanesulfonyl)phenyl]-2-oxoethyl phenylacetate
PubChem CID15549911
Molecular FormulaC17H16O5S
Molecular Weight332.40 g/mol
Exact Mass332.07
IUPAC Name[2-(4-methylsulfonylphenyl)-2-oxoethyl] 2-phenylacetate
SMILESCS(=O)(=O)C1=CC=C(C=C1)C(=O)COC(=O)CC2=CC=CC=C2
InChIInChI=1S/C17H16O5S/c1-23(20,21)15-9-7-14(8-10-15)16(18)12-22-17(19)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3
InChIKeyFFGBLORBEKAYGC-UHFFFAOYSA-N
XLogP2.40
TPSA85.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity506

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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MF-tricyclic
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4-(4-(Methylsulfonyl)phenyl)-3-(P-tolyl)furan-2(5H)-one
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3-(3-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-5H-furan-2-one
CID 9923656
3-Benzyl-4-(4-methanesulfonyl-phenyl)-5,5-dimethyl-5H-furan-2-one
CID 10108931
3-Benzoyl-4-(4-methanesulfonyl-phenyl)-5,5-dimethyl-5H-furan-2-one
CID 10156006
2(5H)-Furanone, 3-(4-fluorophenyl)-4-[4-(methylsulfonyl)phenyl]-
CID 10830394
5-Ethoxy-3-(4-fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-5-methyl-5H-furan-2-one
CID 21472750
3-(4-(111C)methylsulfonylphenyl)-4-phenyl-2H-furan-5-one
CID 59738823
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CID 3442790

Frequently Asked Questions

What is the IUPAC name of 2-[4-(Methanesulfonyl)phenyl]-2-oxoethyl phenylacetate?
The IUPAC name of 2-[4-(Methanesulfonyl)phenyl]-2-oxoethyl phenylacetate (CID 15549911) is [2-(4-methylsulfonylphenyl)-2-oxoethyl] 2-phenylacetate.
What is the SMILES notation for 2-[4-(Methanesulfonyl)phenyl]-2-oxoethyl phenylacetate?
The canonical SMILES for 2-[4-(Methanesulfonyl)phenyl]-2-oxoethyl phenylacetate is CS(=O)(=O)C1=CC=C(C=C1)C(=O)COC(=O)CC2=CC=CC=C2.
What is the InChIKey of 2-[4-(Methanesulfonyl)phenyl]-2-oxoethyl phenylacetate?
The InChIKey is FFGBLORBEKAYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5S/c1-23(20,21)15-9-7-14(8-10-15)16(18)12-22-17(19)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3.
What are the key properties of 2-[4-(Methanesulfonyl)phenyl]-2-oxoethyl phenylacetate?
2-[4-(Methanesulfonyl)phenyl]-2-oxoethyl phenylacetate has a molecular weight of 332.40 g/mol, XLogP of 2.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(Methanesulfonyl)phenyl]-2-oxoethyl phenylacetate is sourced from PubChem (CID 15549911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).