ethenyl ethanesulfonate

C4H8O3S — CID 21445178

IUPACethenyl ethanesulfonate
SMILESC=COS(=O)(=O)CC
InChIInChI=1S/C4H8O3S/c1-3-7-8(5,6)4-2/h3H,1,4H2,2H3
InChIKeyRSMNZPHOOGXVJG-UHFFFAOYSA-N
MW136.17 g/mol
LogP0.50
Rot. Bonds3

About ethenyl ethanesulfonate

ethenyl ethanesulfonate (PubChem CID 21445178) has the molecular formula C4H8O3S and a molecular weight of 136.17 g/mol. Its IUPAC name is ethenyl ethanesulfonate.

Molecular Properties

Compound Nameethenyl ethanesulfonate
PubChem CID21445178
Molecular FormulaC4H8O3S
Molecular Weight136.17 g/mol
Exact Mass136.02
IUPAC Nameethenyl ethanesulfonate
SMILESC=COS(=O)(=O)CC
InChIInChI=1S/C4H8O3S/c1-3-7-8(5,6)4-2/h3H,1,4H2,2H3
InChIKeyRSMNZPHOOGXVJG-UHFFFAOYSA-N
XLogP0.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.17
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethenyl ethanesulfonate?
The IUPAC name of ethenyl ethanesulfonate (CID 21445178) is ethenyl ethanesulfonate.
What is the SMILES notation for ethenyl ethanesulfonate?
The canonical SMILES for ethenyl ethanesulfonate is C=COS(=O)(=O)CC.
What is the InChIKey of ethenyl ethanesulfonate?
The InChIKey is RSMNZPHOOGXVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O3S/c1-3-7-8(5,6)4-2/h3H,1,4H2,2H3.
What are the key properties of ethenyl ethanesulfonate?
ethenyl ethanesulfonate has a molecular weight of 136.17 g/mol, XLogP of 0.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl ethanesulfonate is sourced from PubChem (CID 21445178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).