2-(benzenesulfinyl)ethyl 2-oxo-2-phenylacetate

C16H14O4S — CID 10662112

IUPAC2-(benzenesulfinyl)ethyl 2-oxo-2-phenylacetate
SMILESO=C(OCCS(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C16H14O4S/c17-15(13-7-3-1-4-8-13)16(18)20-11-12-21(19)14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKeyFOKBVPODRXRYTK-UHFFFAOYSA-N
MW302.35 g/mol
LogP2.22
Rot. Bonds6

About 2-(benzenesulfinyl)ethyl 2-oxo-2-phenylacetate

2-(benzenesulfinyl)ethyl 2-oxo-2-phenylacetate (PubChem CID 10662112) has the molecular formula C16H14O4S and a molecular weight of 302.35 g/mol. Its IUPAC name is 2-(benzenesulfinyl)ethyl 2-oxo-2-phenylacetate.

Molecular Properties

Compound Name2-(benzenesulfinyl)ethyl 2-oxo-2-phenylacetate
PubChem CID10662112
Molecular FormulaC16H14O4S
Molecular Weight302.35 g/mol
Exact Mass302.06
IUPAC Name2-(benzenesulfinyl)ethyl 2-oxo-2-phenylacetate
SMILESO=C(OCCS(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C16H14O4S/c17-15(13-7-3-1-4-8-13)16(18)20-11-12-21(19)14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKeyFOKBVPODRXRYTK-UHFFFAOYSA-N
XLogP2.22
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

Phenacyl 2-thiophen-3-ylacetate
CID 2357912
Phenacyl 4-oxo-4-thiophen-2-ylbutanoate
CID 2357917
[2-(2-Fluorophenyl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2367163
3-Oxo-3-phenyl-2-phenylsulfanyl-propionic acid ethyl ester
CID 14728536
Ethyl 4-thiomethylbenzoylformate
CID 2758911
[2-(2,5-Dimethylphenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168563
2-(3,4-Dimethylphenyl)-2-oxoethyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 1739578
[2-(4-Fluorophenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168712
ethyl (2E,4Z)-5-hydroxy-6-oxo-6-phenyl-2-phenylsulfanylhexa-2,4-dienoate
CID 54733804
[2-(4-Fluorophenyl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 2352823
[2-(4-Fluorophenyl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2367038
[1-(4-Methylphenyl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
CID 16495945

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfinyl)ethyl 2-oxo-2-phenylacetate?
The IUPAC name of 2-(benzenesulfinyl)ethyl 2-oxo-2-phenylacetate (CID 10662112) is 2-(benzenesulfinyl)ethyl 2-oxo-2-phenylacetate.
What is the SMILES notation for 2-(benzenesulfinyl)ethyl 2-oxo-2-phenylacetate?
The canonical SMILES for 2-(benzenesulfinyl)ethyl 2-oxo-2-phenylacetate is O=C(OCCS(=O)c1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfinyl)ethyl 2-oxo-2-phenylacetate?
The InChIKey is FOKBVPODRXRYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4S/c17-15(13-7-3-1-4-8-13)16(18)20-11-12-21(19)14-9-5-2-6-10-14/h1-10H,11-12H2.
What are the key properties of 2-(benzenesulfinyl)ethyl 2-oxo-2-phenylacetate?
2-(benzenesulfinyl)ethyl 2-oxo-2-phenylacetate has a molecular weight of 302.35 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfinyl)ethyl 2-oxo-2-phenylacetate is sourced from PubChem (CID 10662112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).