ethyl 3-(2-chlorophenyl)sulfanyl-2-[(2-chlorophenyl)sulfanylmethyl]-4,5-dioxooxolane-2-carboxylate

C20H16Cl2O5S2 — CID 11554612

IUPACethyl 3-(2-chlorophenyl)sulfanyl-2-[(2-chlorophenyl)sulfanylmethyl]-4,5-dioxooxolane-2-carboxylate
SMILESCCOC(=O)C1(CSc2ccccc2Cl)OC(=O)C(=O)C1Sc1ccccc1Cl
InChIInChI=1S/C20H16Cl2O5S2/c1-2-26-19(25)20(11-28-14-9-5-3-7-12(14)21)17(16(23)18(24)27-20)29-15-10-6-4-8-13(15)22/h3-10,17H,2,11H2,1H3
InChIKeyUKXMWTGFEYUCJI-UHFFFAOYSA-N
MW471.38 g/mol
LogP4.67
Rot. Bonds7

About ethyl 3-(2-chlorophenyl)sulfanyl-2-[(2-chlorophenyl)sulfanylmethyl]-4,5-dioxooxolane-2-carboxylate

ethyl 3-(2-chlorophenyl)sulfanyl-2-[(2-chlorophenyl)sulfanylmethyl]-4,5-dioxooxolane-2-carboxylate (PubChem CID 11554612) has the molecular formula C20H16Cl2O5S2 and a molecular weight of 471.38 g/mol. Its IUPAC name is ethyl 3-(2-chlorophenyl)sulfanyl-2-[(2-chlorophenyl)sulfanylmethyl]-4,5-dioxooxolane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-chlorophenyl)sulfanyl-2-[(2-chlorophenyl)sulfanylmethyl]-4,5-dioxooxolane-2-carboxylate
PubChem CID11554612
Molecular FormulaC20H16Cl2O5S2
Molecular Weight471.38 g/mol
Exact Mass469.98
IUPAC Nameethyl 3-(2-chlorophenyl)sulfanyl-2-[(2-chlorophenyl)sulfanylmethyl]-4,5-dioxooxolane-2-carboxylate
SMILESCCOC(=O)C1(CSc2ccccc2Cl)OC(=O)C(=O)C1Sc1ccccc1Cl
InChIInChI=1S/C20H16Cl2O5S2/c1-2-26-19(25)20(11-28-14-9-5-3-7-12(14)21)17(16(23)18(24)27-20)29-15-10-6-4-8-13(15)22/h3-10,17H,2,11H2,1H3
InChIKeyUKXMWTGFEYUCJI-UHFFFAOYSA-N
XLogP4.67
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.38
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-chlorophenyl)sulfanyl-2-[(2-chlorophenyl)sulfanylmethyl]-4,5-dioxooxolane-2-carboxylate?
The IUPAC name of ethyl 3-(2-chlorophenyl)sulfanyl-2-[(2-chlorophenyl)sulfanylmethyl]-4,5-dioxooxolane-2-carboxylate (CID 11554612) is ethyl 3-(2-chlorophenyl)sulfanyl-2-[(2-chlorophenyl)sulfanylmethyl]-4,5-dioxooxolane-2-carboxylate.
What is the SMILES notation for ethyl 3-(2-chlorophenyl)sulfanyl-2-[(2-chlorophenyl)sulfanylmethyl]-4,5-dioxooxolane-2-carboxylate?
The canonical SMILES for ethyl 3-(2-chlorophenyl)sulfanyl-2-[(2-chlorophenyl)sulfanylmethyl]-4,5-dioxooxolane-2-carboxylate is CCOC(=O)C1(CSc2ccccc2Cl)OC(=O)C(=O)C1Sc1ccccc1Cl.
What is the InChIKey of ethyl 3-(2-chlorophenyl)sulfanyl-2-[(2-chlorophenyl)sulfanylmethyl]-4,5-dioxooxolane-2-carboxylate?
The InChIKey is UKXMWTGFEYUCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2O5S2/c1-2-26-19(25)20(11-28-14-9-5-3-7-12(14)21)17(16(23)18(24)27-20)29-15-10-6-4-8-13(15)22/h3-10,17H,2,11H2,1H3.
What are the key properties of ethyl 3-(2-chlorophenyl)sulfanyl-2-[(2-chlorophenyl)sulfanylmethyl]-4,5-dioxooxolane-2-carboxylate?
ethyl 3-(2-chlorophenyl)sulfanyl-2-[(2-chlorophenyl)sulfanylmethyl]-4,5-dioxooxolane-2-carboxylate has a molecular weight of 471.38 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-chlorophenyl)sulfanyl-2-[(2-chlorophenyl)sulfanylmethyl]-4,5-dioxooxolane-2-carboxylate is sourced from PubChem (CID 11554612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).