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

C6H10O9S3 — CID 90003752

IUPACbis(2,2-dioxooxathiolan-4-yl) sulfite
SMILESO=S(OC1COS(=O)(=O)C1)OC1COS(=O)(=O)C1
InChIInChI=1S/C6H10O9S3/c7-16(14-5-1-12-17(8,9)3-5)15-6-2-13-18(10,11)4-6/h5-6H,1-4H2
InChIKeyUDHFGOANYUTFTQ-UHFFFAOYSA-N
MW322.34 g/mol
LogP-1.94
Rot. Bonds4

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

bis(2,2-dioxooxathiolan-4-yl) sulfite (PubChem CID 90003752) has the molecular formula C6H10O9S3 and a molecular weight of 322.34 g/mol. Its IUPAC name is bis(2,2-dioxooxathiolan-4-yl) sulfite.

Molecular Properties

Compound Namebis(2,2-dioxooxathiolan-4-yl) sulfite
PubChem CID90003752
Molecular FormulaC6H10O9S3
Molecular Weight322.34 g/mol
Exact Mass321.95
IUPAC Namebis(2,2-dioxooxathiolan-4-yl) sulfite
SMILESO=S(OC1COS(=O)(=O)C1)OC1COS(=O)(=O)C1
InChIInChI=1S/C6H10O9S3/c7-16(14-5-1-12-17(8,9)3-5)15-6-2-13-18(10,11)4-6/h5-6H,1-4H2
InChIKeyUDHFGOANYUTFTQ-UHFFFAOYSA-N
XLogP-1.94
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 5-1.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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) sulfite?
The IUPAC name of bis(2,2-dioxooxathiolan-4-yl) sulfite (CID 90003752) is bis(2,2-dioxooxathiolan-4-yl) sulfite.
What is the SMILES notation for bis(2,2-dioxooxathiolan-4-yl) sulfite?
The canonical SMILES for bis(2,2-dioxooxathiolan-4-yl) sulfite is O=S(OC1COS(=O)(=O)C1)OC1COS(=O)(=O)C1.
What is the InChIKey of bis(2,2-dioxooxathiolan-4-yl) sulfite?
The InChIKey is UDHFGOANYUTFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O9S3/c7-16(14-5-1-12-17(8,9)3-5)15-6-2-13-18(10,11)4-6/h5-6H,1-4H2.
What are the key properties of bis(2,2-dioxooxathiolan-4-yl) sulfite?
bis(2,2-dioxooxathiolan-4-yl) sulfite has a molecular weight of 322.34 g/mol, XLogP of -1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-dioxooxathiolan-4-yl) sulfite is sourced from PubChem (CID 90003752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).