methyl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate

C12H12O4S — CID 14798658

IUPACmethyl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate
SMILESCOC(=O)C1(Sc2ccccc2)CCC(=O)O1
InChIInChI=1S/C12H12O4S/c1-15-11(14)12(8-7-10(13)16-12)17-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeyKJBQFUHUFAJWRL-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.99
Rot. Bonds3

About methyl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate

methyl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate (PubChem CID 14798658) has the molecular formula C12H12O4S and a molecular weight of 252.29 g/mol. Its IUPAC name is methyl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate
PubChem CID14798658
Molecular FormulaC12H12O4S
Molecular Weight252.29 g/mol
Exact Mass252.05
IUPAC Namemethyl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate
SMILESCOC(=O)C1(Sc2ccccc2)CCC(=O)O1
InChIInChI=1S/C12H12O4S/c1-15-11(14)12(8-7-10(13)16-12)17-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeyKJBQFUHUFAJWRL-UHFFFAOYSA-N
XLogP1.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate?
The IUPAC name of methyl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate (CID 14798658) is methyl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate.
What is the SMILES notation for methyl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate?
The canonical SMILES for methyl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate is COC(=O)C1(Sc2ccccc2)CCC(=O)O1.
What is the InChIKey of methyl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate?
The InChIKey is KJBQFUHUFAJWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4S/c1-15-11(14)12(8-7-10(13)16-12)17-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3.
What are the key properties of methyl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate?
methyl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate has a molecular weight of 252.29 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate is sourced from PubChem (CID 14798658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).