1,3,2-dioxathiolan-4-yl ethanesulfonate

C4H8O5S2 — CID 152640771

IUPAC1,3,2-dioxathiolan-4-yl ethanesulfonate
SMILESCCS(=O)(=O)OC1COSO1
InChIInChI=1S/C4H8O5S2/c1-2-11(5,6)9-4-3-7-10-8-4/h4H,2-3H2,1H3
InChIKeyZFMWIEUXPQAXNV-UHFFFAOYSA-N
MW200.24 g/mol
LogP0.29
Rot. Bonds3

About 1,3,2-dioxathiolan-4-yl ethanesulfonate

1,3,2-dioxathiolan-4-yl ethanesulfonate (PubChem CID 152640771) has the molecular formula C4H8O5S2 and a molecular weight of 200.24 g/mol. Its IUPAC name is 1,3,2-dioxathiolan-4-yl ethanesulfonate.

Molecular Properties

Compound Name1,3,2-dioxathiolan-4-yl ethanesulfonate
PubChem CID152640771
Molecular FormulaC4H8O5S2
Molecular Weight200.24 g/mol
Exact Mass199.98
IUPAC Name1,3,2-dioxathiolan-4-yl ethanesulfonate
SMILESCCS(=O)(=O)OC1COSO1
InChIInChI=1S/C4H8O5S2/c1-2-11(5,6)9-4-3-7-10-8-4/h4H,2-3H2,1H3
InChIKeyZFMWIEUXPQAXNV-UHFFFAOYSA-N
XLogP0.29
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,2-dioxathiolan-4-yl ethanesulfonate?
The IUPAC name of 1,3,2-dioxathiolan-4-yl ethanesulfonate (CID 152640771) is 1,3,2-dioxathiolan-4-yl ethanesulfonate.
What is the SMILES notation for 1,3,2-dioxathiolan-4-yl ethanesulfonate?
The canonical SMILES for 1,3,2-dioxathiolan-4-yl ethanesulfonate is CCS(=O)(=O)OC1COSO1.
What is the InChIKey of 1,3,2-dioxathiolan-4-yl ethanesulfonate?
The InChIKey is ZFMWIEUXPQAXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O5S2/c1-2-11(5,6)9-4-3-7-10-8-4/h4H,2-3H2,1H3.
What are the key properties of 1,3,2-dioxathiolan-4-yl ethanesulfonate?
1,3,2-dioxathiolan-4-yl ethanesulfonate has a molecular weight of 200.24 g/mol, XLogP of 0.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,2-dioxathiolan-4-yl ethanesulfonate is sourced from PubChem (CID 152640771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).