bis(2-ethenoxysulfinylethyl) cyclopropane-1,1-dicarboxylate

C13H18O8S2 — CID 20661438

IUPACbis(2-ethenoxysulfinylethyl) cyclopropane-1,1-dicarboxylate
SMILESC=COS(=O)CCOC(=O)C1(C(=O)OCCS(=O)OC=C)CC1
InChIInChI=1S/C13H18O8S2/c1-3-20-22(16)9-7-18-11(14)13(5-6-13)12(15)19-8-10-23(17)21-4-2/h3-4H,1-2,5-10H2
InChIKeyUADGCTIOAFRQQA-UHFFFAOYSA-N
MW366.41 g/mol
LogP0.50
Rot. Bonds12

About bis(2-ethenoxysulfinylethyl) cyclopropane-1,1-dicarboxylate

bis(2-ethenoxysulfinylethyl) cyclopropane-1,1-dicarboxylate (PubChem CID 20661438) has the molecular formula C13H18O8S2 and a molecular weight of 366.41 g/mol. Its IUPAC name is bis(2-ethenoxysulfinylethyl) cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namebis(2-ethenoxysulfinylethyl) cyclopropane-1,1-dicarboxylate
PubChem CID20661438
Molecular FormulaC13H18O8S2
Molecular Weight366.41 g/mol
Exact Mass366.04
IUPAC Namebis(2-ethenoxysulfinylethyl) cyclopropane-1,1-dicarboxylate
SMILESC=COS(=O)CCOC(=O)C1(C(=O)OCCS(=O)OC=C)CC1
InChIInChI=1S/C13H18O8S2/c1-3-20-22(16)9-7-18-11(14)13(5-6-13)12(15)19-8-10-23(17)21-4-2/h3-4H,1-2,5-10H2
InChIKeyUADGCTIOAFRQQA-UHFFFAOYSA-N
XLogP0.50
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-ethenoxysulfinylethyl) cyclopropane-1,1-dicarboxylate?
The IUPAC name of bis(2-ethenoxysulfinylethyl) cyclopropane-1,1-dicarboxylate (CID 20661438) is bis(2-ethenoxysulfinylethyl) cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for bis(2-ethenoxysulfinylethyl) cyclopropane-1,1-dicarboxylate?
The canonical SMILES for bis(2-ethenoxysulfinylethyl) cyclopropane-1,1-dicarboxylate is C=COS(=O)CCOC(=O)C1(C(=O)OCCS(=O)OC=C)CC1.
What is the InChIKey of bis(2-ethenoxysulfinylethyl) cyclopropane-1,1-dicarboxylate?
The InChIKey is UADGCTIOAFRQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O8S2/c1-3-20-22(16)9-7-18-11(14)13(5-6-13)12(15)19-8-10-23(17)21-4-2/h3-4H,1-2,5-10H2.
What are the key properties of bis(2-ethenoxysulfinylethyl) cyclopropane-1,1-dicarboxylate?
bis(2-ethenoxysulfinylethyl) cyclopropane-1,1-dicarboxylate has a molecular weight of 366.41 g/mol, XLogP of 0.50, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethenoxysulfinylethyl) cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 20661438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).