benzyl 2-(4-chlorophenyl)sulfanyl-5-oxooxolane-2-carboxylate

C18H15ClO4S — CID 14477534

IUPACbenzyl 2-(4-chlorophenyl)sulfanyl-5-oxooxolane-2-carboxylate
SMILESO=C1CCC(Sc2ccc(Cl)cc2)(C(=O)OCc2ccccc2)O1
InChIInChI=1S/C18H15ClO4S/c19-14-6-8-15(9-7-14)24-18(11-10-16(20)23-18)17(21)22-12-13-4-2-1-3-5-13/h1-9H,10-12H2
InChIKeySHQHTLHTZDQKDK-UHFFFAOYSA-N
MW362.83 g/mol
LogP4.21
Rot. Bonds5

About benzyl 2-(4-chlorophenyl)sulfanyl-5-oxooxolane-2-carboxylate

benzyl 2-(4-chlorophenyl)sulfanyl-5-oxooxolane-2-carboxylate (PubChem CID 14477534) has the molecular formula C18H15ClO4S and a molecular weight of 362.83 g/mol. Its IUPAC name is benzyl 2-(4-chlorophenyl)sulfanyl-5-oxooxolane-2-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(4-chlorophenyl)sulfanyl-5-oxooxolane-2-carboxylate
PubChem CID14477534
Molecular FormulaC18H15ClO4S
Molecular Weight362.83 g/mol
Exact Mass362.04
IUPAC Namebenzyl 2-(4-chlorophenyl)sulfanyl-5-oxooxolane-2-carboxylate
SMILESO=C1CCC(Sc2ccc(Cl)cc2)(C(=O)OCc2ccccc2)O1
InChIInChI=1S/C18H15ClO4S/c19-14-6-8-15(9-7-14)24-18(11-10-16(20)23-18)17(21)22-12-13-4-2-1-3-5-13/h1-9H,10-12H2
InChIKeySHQHTLHTZDQKDK-UHFFFAOYSA-N
XLogP4.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.83
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(4-chlorophenyl)sulfanyl-5-oxooxolane-2-carboxylate?
The IUPAC name of benzyl 2-(4-chlorophenyl)sulfanyl-5-oxooxolane-2-carboxylate (CID 14477534) is benzyl 2-(4-chlorophenyl)sulfanyl-5-oxooxolane-2-carboxylate.
What is the SMILES notation for benzyl 2-(4-chlorophenyl)sulfanyl-5-oxooxolane-2-carboxylate?
The canonical SMILES for benzyl 2-(4-chlorophenyl)sulfanyl-5-oxooxolane-2-carboxylate is O=C1CCC(Sc2ccc(Cl)cc2)(C(=O)OCc2ccccc2)O1.
What is the InChIKey of benzyl 2-(4-chlorophenyl)sulfanyl-5-oxooxolane-2-carboxylate?
The InChIKey is SHQHTLHTZDQKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClO4S/c19-14-6-8-15(9-7-14)24-18(11-10-16(20)23-18)17(21)22-12-13-4-2-1-3-5-13/h1-9H,10-12H2.
What are the key properties of benzyl 2-(4-chlorophenyl)sulfanyl-5-oxooxolane-2-carboxylate?
benzyl 2-(4-chlorophenyl)sulfanyl-5-oxooxolane-2-carboxylate has a molecular weight of 362.83 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(4-chlorophenyl)sulfanyl-5-oxooxolane-2-carboxylate is sourced from PubChem (CID 14477534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).