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

C10H14O10S2 — CID 155383759

IUPACbis(2,2-dioxooxathiolan-4-yl) butanedioate
SMILESO=C(CCC(=O)OC1COS(=O)(=O)C1)OC1COS(=O)(=O)C1
InChIInChI=1S/C10H14O10S2/c11-9(19-7-3-17-21(13,14)5-7)1-2-10(12)20-8-4-18-22(15,16)6-8/h7-8H,1-6H2
InChIKeyPRSAHBAMYUSPCM-UHFFFAOYSA-N
MW358.35 g/mol
LogP-1.69
Rot. Bonds5

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

bis(2,2-dioxooxathiolan-4-yl) butanedioate (PubChem CID 155383759) has the molecular formula C10H14O10S2 and a molecular weight of 358.35 g/mol. Its IUPAC name is bis(2,2-dioxooxathiolan-4-yl) butanedioate.

Molecular Properties

Compound Namebis(2,2-dioxooxathiolan-4-yl) butanedioate
PubChem CID155383759
Molecular FormulaC10H14O10S2
Molecular Weight358.35 g/mol
Exact Mass358.00
IUPAC Namebis(2,2-dioxooxathiolan-4-yl) butanedioate
SMILESO=C(CCC(=O)OC1COS(=O)(=O)C1)OC1COS(=O)(=O)C1
InChIInChI=1S/C10H14O10S2/c11-9(19-7-3-17-21(13,14)5-7)1-2-10(12)20-8-4-18-22(15,16)6-8/h7-8H,1-6H2
InChIKeyPRSAHBAMYUSPCM-UHFFFAOYSA-N
XLogP-1.69
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 5-1.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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) butanedioate?
The IUPAC name of bis(2,2-dioxooxathiolan-4-yl) butanedioate (CID 155383759) is bis(2,2-dioxooxathiolan-4-yl) butanedioate.
What is the SMILES notation for bis(2,2-dioxooxathiolan-4-yl) butanedioate?
The canonical SMILES for bis(2,2-dioxooxathiolan-4-yl) butanedioate is O=C(CCC(=O)OC1COS(=O)(=O)C1)OC1COS(=O)(=O)C1.
What is the InChIKey of bis(2,2-dioxooxathiolan-4-yl) butanedioate?
The InChIKey is PRSAHBAMYUSPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O10S2/c11-9(19-7-3-17-21(13,14)5-7)1-2-10(12)20-8-4-18-22(15,16)6-8/h7-8H,1-6H2.
What are the key properties of bis(2,2-dioxooxathiolan-4-yl) butanedioate?
bis(2,2-dioxooxathiolan-4-yl) butanedioate has a molecular weight of 358.35 g/mol, XLogP of -1.69, 5 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) butanedioate is sourced from PubChem (CID 155383759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).