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

C9H12O10S2 — CID 155383768

IUPACbis(2,2-dioxooxathiolan-4-yl) propanedioate
SMILESO=C(CC(=O)OC1COS(=O)(=O)C1)OC1COS(=O)(=O)C1
InChIInChI=1S/C9H12O10S2/c10-8(18-6-2-16-20(12,13)4-6)1-9(11)19-7-3-17-21(14,15)5-7/h6-7H,1-5H2
InChIKeyMTDOLKIBDUOWAT-UHFFFAOYSA-N
MW344.32 g/mol
LogP-2.08
Rot. Bonds4

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

bis(2,2-dioxooxathiolan-4-yl) propanedioate (PubChem CID 155383768) has the molecular formula C9H12O10S2 and a molecular weight of 344.32 g/mol. Its IUPAC name is bis(2,2-dioxooxathiolan-4-yl) propanedioate.

Molecular Properties

Compound Namebis(2,2-dioxooxathiolan-4-yl) propanedioate
PubChem CID155383768
Molecular FormulaC9H12O10S2
Molecular Weight344.32 g/mol
Exact Mass343.99
IUPAC Namebis(2,2-dioxooxathiolan-4-yl) propanedioate
SMILESO=C(CC(=O)OC1COS(=O)(=O)C1)OC1COS(=O)(=O)C1
InChIInChI=1S/C9H12O10S2/c10-8(18-6-2-16-20(12,13)4-6)1-9(11)19-7-3-17-21(14,15)5-7/h6-7H,1-5H2
InChIKeyMTDOLKIBDUOWAT-UHFFFAOYSA-N
XLogP-2.08
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 5-2.08
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) propanedioate?
The IUPAC name of bis(2,2-dioxooxathiolan-4-yl) propanedioate (CID 155383768) is bis(2,2-dioxooxathiolan-4-yl) propanedioate.
What is the SMILES notation for bis(2,2-dioxooxathiolan-4-yl) propanedioate?
The canonical SMILES for bis(2,2-dioxooxathiolan-4-yl) propanedioate is O=C(CC(=O)OC1COS(=O)(=O)C1)OC1COS(=O)(=O)C1.
What is the InChIKey of bis(2,2-dioxooxathiolan-4-yl) propanedioate?
The InChIKey is MTDOLKIBDUOWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O10S2/c10-8(18-6-2-16-20(12,13)4-6)1-9(11)19-7-3-17-21(14,15)5-7/h6-7H,1-5H2.
What are the key properties of bis(2,2-dioxooxathiolan-4-yl) propanedioate?
bis(2,2-dioxooxathiolan-4-yl) propanedioate has a molecular weight of 344.32 g/mol, XLogP of -2.08, 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) propanedioate is sourced from PubChem (CID 155383768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).