bis(2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate

C11H16O10S2 — CID 155383752

IUPACbis(2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate
SMILESCC(C)(C(=O)OC1COS(=O)(=O)C1)C(=O)OC1COS(=O)(=O)C1
InChIInChI=1S/C11H16O10S2/c1-11(2,9(12)20-7-3-18-22(14,15)5-7)10(13)21-8-4-19-23(16,17)6-8/h7-8H,3-6H2,1-2H3
InChIKeyCCAIBOSTLUAOIG-UHFFFAOYSA-N
MW372.37 g/mol
LogP-1.44
Rot. Bonds4

About bis(2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate

bis(2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate (PubChem CID 155383752) has the molecular formula C11H16O10S2 and a molecular weight of 372.37 g/mol. Its IUPAC name is bis(2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate.

Molecular Properties

Compound Namebis(2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate
PubChem CID155383752
Molecular FormulaC11H16O10S2
Molecular Weight372.37 g/mol
Exact Mass372.02
IUPAC Namebis(2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate
SMILESCC(C)(C(=O)OC1COS(=O)(=O)C1)C(=O)OC1COS(=O)(=O)C1
InChIInChI=1S/C11H16O10S2/c1-11(2,9(12)20-7-3-18-22(14,15)5-7)10(13)21-8-4-19-23(16,17)6-8/h7-8H,3-6H2,1-2H3
InChIKeyCCAIBOSTLUAOIG-UHFFFAOYSA-N
XLogP-1.44
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 5-1.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate?
The IUPAC name of bis(2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate (CID 155383752) is bis(2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate.
What is the SMILES notation for bis(2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate?
The canonical SMILES for bis(2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate is CC(C)(C(=O)OC1COS(=O)(=O)C1)C(=O)OC1COS(=O)(=O)C1.
What is the InChIKey of bis(2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate?
The InChIKey is CCAIBOSTLUAOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O10S2/c1-11(2,9(12)20-7-3-18-22(14,15)5-7)10(13)21-8-4-19-23(16,17)6-8/h7-8H,3-6H2,1-2H3.
What are the key properties of bis(2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate?
bis(2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate has a molecular weight of 372.37 g/mol, XLogP of -1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate is sourced from PubChem (CID 155383752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).