benzyl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate

C18H16O4S — CID 14477524

IUPACbenzyl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate
SMILESO=C1CCC(Sc2ccccc2)(C(=O)OCc2ccccc2)O1
InChIInChI=1S/C18H16O4S/c19-16-11-12-18(22-16,23-15-9-5-2-6-10-15)17(20)21-13-14-7-3-1-4-8-14/h1-10H,11-13H2
InChIKeyOEUOEMQSILCKGW-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.56
Rot. Bonds5

About benzyl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate

benzyl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate (PubChem CID 14477524) has the molecular formula C18H16O4S and a molecular weight of 328.39 g/mol. Its IUPAC name is benzyl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate.

Molecular Properties

Compound Namebenzyl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate
PubChem CID14477524
Molecular FormulaC18H16O4S
Molecular Weight328.39 g/mol
Exact Mass328.08
IUPAC Namebenzyl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate
SMILESO=C1CCC(Sc2ccccc2)(C(=O)OCc2ccccc2)O1
InChIInChI=1S/C18H16O4S/c19-16-11-12-18(22-16,23-15-9-5-2-6-10-15)17(20)21-13-14-7-3-1-4-8-14/h1-10H,11-13H2
InChIKeyOEUOEMQSILCKGW-UHFFFAOYSA-N
XLogP3.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate?
The IUPAC name of benzyl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate (CID 14477524) is benzyl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate.
What is the SMILES notation for benzyl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate?
The canonical SMILES for benzyl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate is O=C1CCC(Sc2ccccc2)(C(=O)OCc2ccccc2)O1.
What is the InChIKey of benzyl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate?
The InChIKey is OEUOEMQSILCKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4S/c19-16-11-12-18(22-16,23-15-9-5-2-6-10-15)17(20)21-13-14-7-3-1-4-8-14/h1-10H,11-13H2.
What are the key properties of benzyl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate?
benzyl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate has a molecular weight of 328.39 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate is sourced from PubChem (CID 14477524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).