(1,1-dioxothiolan-3-yl) ethenesulfonate

C6H10O5S2 — CID 155217659

IUPAC(1,1-dioxothiolan-3-yl) ethenesulfonate
SMILESC=CS(=O)(=O)OC1CCS(=O)(=O)C1
InChIInChI=1S/C6H10O5S2/c1-2-13(9,10)11-6-3-4-12(7,8)5-6/h2,6H,1,3-5H2
InChIKeyIXSYAOZPJGXHBY-UHFFFAOYSA-N
MW226.27 g/mol
LogP-0.34
Rot. Bonds3

About (1,1-dioxothiolan-3-yl) ethenesulfonate

(1,1-dioxothiolan-3-yl) ethenesulfonate (PubChem CID 155217659) has the molecular formula C6H10O5S2 and a molecular weight of 226.27 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl) ethenesulfonate.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl) ethenesulfonate
PubChem CID155217659
Molecular FormulaC6H10O5S2
Molecular Weight226.27 g/mol
Exact Mass226.00
IUPAC Name(1,1-dioxothiolan-3-yl) ethenesulfonate
SMILESC=CS(=O)(=O)OC1CCS(=O)(=O)C1
InChIInChI=1S/C6H10O5S2/c1-2-13(9,10)11-6-3-4-12(7,8)5-6/h2,6H,1,3-5H2
InChIKeyIXSYAOZPJGXHBY-UHFFFAOYSA-N
XLogP-0.34
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 5-0.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (1,1-dioxothiolan-3-yl) ethenesulfonate?
The IUPAC name of (1,1-dioxothiolan-3-yl) ethenesulfonate (CID 155217659) is (1,1-dioxothiolan-3-yl) ethenesulfonate.
What is the SMILES notation for (1,1-dioxothiolan-3-yl) ethenesulfonate?
The canonical SMILES for (1,1-dioxothiolan-3-yl) ethenesulfonate is C=CS(=O)(=O)OC1CCS(=O)(=O)C1.
What is the InChIKey of (1,1-dioxothiolan-3-yl) ethenesulfonate?
The InChIKey is IXSYAOZPJGXHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O5S2/c1-2-13(9,10)11-6-3-4-12(7,8)5-6/h2,6H,1,3-5H2.
What are the key properties of (1,1-dioxothiolan-3-yl) ethenesulfonate?
(1,1-dioxothiolan-3-yl) ethenesulfonate has a molecular weight of 226.27 g/mol, XLogP of -0.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl) ethenesulfonate is sourced from PubChem (CID 155217659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).