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

C19H18O5S — CID 14477537

IUPACbenzyl 2-(4-methoxyphenyl)sulfanyl-5-oxooxolane-2-carboxylate
SMILESCOc1ccc(SC2(C(=O)OCc3ccccc3)CCC(=O)O2)cc1
InChIInChI=1S/C19H18O5S/c1-22-15-7-9-16(10-8-15)25-19(12-11-17(20)24-19)18(21)23-13-14-5-3-2-4-6-14/h2-10H,11-13H2,1H3
InChIKeyJJMZXMBZNQFZNY-UHFFFAOYSA-N
MW358.42 g/mol
LogP3.56
Rot. Bonds6

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

benzyl 2-(4-methoxyphenyl)sulfanyl-5-oxooxolane-2-carboxylate (PubChem CID 14477537) has the molecular formula C19H18O5S and a molecular weight of 358.42 g/mol. Its IUPAC name is benzyl 2-(4-methoxyphenyl)sulfanyl-5-oxooxolane-2-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(4-methoxyphenyl)sulfanyl-5-oxooxolane-2-carboxylate
PubChem CID14477537
Molecular FormulaC19H18O5S
Molecular Weight358.42 g/mol
Exact Mass358.09
IUPAC Namebenzyl 2-(4-methoxyphenyl)sulfanyl-5-oxooxolane-2-carboxylate
SMILESCOc1ccc(SC2(C(=O)OCc3ccccc3)CCC(=O)O2)cc1
InChIInChI=1S/C19H18O5S/c1-22-15-7-9-16(10-8-15)25-19(12-11-17(20)24-19)18(21)23-13-14-5-3-2-4-6-14/h2-10H,11-13H2,1H3
InChIKeyJJMZXMBZNQFZNY-UHFFFAOYSA-N
XLogP3.56
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(4-methoxyphenyl)sulfanyl-5-oxooxolane-2-carboxylate?
The IUPAC name of benzyl 2-(4-methoxyphenyl)sulfanyl-5-oxooxolane-2-carboxylate (CID 14477537) is benzyl 2-(4-methoxyphenyl)sulfanyl-5-oxooxolane-2-carboxylate.
What is the SMILES notation for benzyl 2-(4-methoxyphenyl)sulfanyl-5-oxooxolane-2-carboxylate?
The canonical SMILES for benzyl 2-(4-methoxyphenyl)sulfanyl-5-oxooxolane-2-carboxylate is COc1ccc(SC2(C(=O)OCc3ccccc3)CCC(=O)O2)cc1.
What is the InChIKey of benzyl 2-(4-methoxyphenyl)sulfanyl-5-oxooxolane-2-carboxylate?
The InChIKey is JJMZXMBZNQFZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O5S/c1-22-15-7-9-16(10-8-15)25-19(12-11-17(20)24-19)18(21)23-13-14-5-3-2-4-6-14/h2-10H,11-13H2,1H3.
What are the key properties of benzyl 2-(4-methoxyphenyl)sulfanyl-5-oxooxolane-2-carboxylate?
benzyl 2-(4-methoxyphenyl)sulfanyl-5-oxooxolane-2-carboxylate has a molecular weight of 358.42 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(4-methoxyphenyl)sulfanyl-5-oxooxolane-2-carboxylate is sourced from PubChem (CID 14477537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).