benzhydryl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate

C24H20O4S — CID 14477525

IUPACbenzhydryl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate
SMILESO=C1CCC(Sc2ccccc2)(C(=O)OC(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C24H20O4S/c25-21-16-17-24(28-21,29-20-14-8-3-9-15-20)23(26)27-22(18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-15,22H,16-17H2
InChIKeyIBOAABQDBAEKAL-UHFFFAOYSA-N
MW404.49 g/mol
LogP5.14
Rot. Bonds6

About benzhydryl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate

benzhydryl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate (PubChem CID 14477525) has the molecular formula C24H20O4S and a molecular weight of 404.49 g/mol. Its IUPAC name is benzhydryl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate
PubChem CID14477525
Molecular FormulaC24H20O4S
Molecular Weight404.49 g/mol
Exact Mass404.11
IUPAC Namebenzhydryl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate
SMILESO=C1CCC(Sc2ccccc2)(C(=O)OC(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C24H20O4S/c25-21-16-17-24(28-21,29-20-14-8-3-9-15-20)23(26)27-22(18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-15,22H,16-17H2
InChIKeyIBOAABQDBAEKAL-UHFFFAOYSA-N
XLogP5.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.49
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzhydryl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate?
The IUPAC name of benzhydryl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate (CID 14477525) is benzhydryl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate.
What is the SMILES notation for benzhydryl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate?
The canonical SMILES for benzhydryl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate is O=C1CCC(Sc2ccccc2)(C(=O)OC(c2ccccc2)c2ccccc2)O1.
What is the InChIKey of benzhydryl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate?
The InChIKey is IBOAABQDBAEKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O4S/c25-21-16-17-24(28-21,29-20-14-8-3-9-15-20)23(26)27-22(18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-15,22H,16-17H2.
What are the key properties of benzhydryl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate?
benzhydryl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate has a molecular weight of 404.49 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate is sourced from PubChem (CID 14477525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).