2-ethenoxyethenyl propane-1-sulfonate

C7H12O4S — CID 57270398

IUPAC2-ethenoxyethenyl propane-1-sulfonate
SMILESC=COC=COS(=O)(=O)CCC
InChIInChI=1S/C7H12O4S/c1-3-7-12(8,9)11-6-5-10-4-2/h4-6H,2-3,7H2,1H3
InChIKeyPESNUSGAXXFXTR-UHFFFAOYSA-N
MW192.24 g/mol
LogP1.37
Rot. Bonds6

About 2-ethenoxyethenyl propane-1-sulfonate

2-ethenoxyethenyl propane-1-sulfonate (PubChem CID 57270398) has the molecular formula C7H12O4S and a molecular weight of 192.24 g/mol. Its IUPAC name is 2-ethenoxyethenyl propane-1-sulfonate.

Molecular Properties

Compound Name2-ethenoxyethenyl propane-1-sulfonate
PubChem CID57270398
Molecular FormulaC7H12O4S
Molecular Weight192.24 g/mol
Exact Mass192.05
IUPAC Name2-ethenoxyethenyl propane-1-sulfonate
SMILESC=COC=COS(=O)(=O)CCC
InChIInChI=1S/C7H12O4S/c1-3-7-12(8,9)11-6-5-10-4-2/h4-6H,2-3,7H2,1H3
InChIKeyPESNUSGAXXFXTR-UHFFFAOYSA-N
XLogP1.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-ethenoxyethenyl propane-1-sulfonate?
The IUPAC name of 2-ethenoxyethenyl propane-1-sulfonate (CID 57270398) is 2-ethenoxyethenyl propane-1-sulfonate.
What is the SMILES notation for 2-ethenoxyethenyl propane-1-sulfonate?
The canonical SMILES for 2-ethenoxyethenyl propane-1-sulfonate is C=COC=COS(=O)(=O)CCC.
What is the InChIKey of 2-ethenoxyethenyl propane-1-sulfonate?
The InChIKey is PESNUSGAXXFXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4S/c1-3-7-12(8,9)11-6-5-10-4-2/h4-6H,2-3,7H2,1H3.
What are the key properties of 2-ethenoxyethenyl propane-1-sulfonate?
2-ethenoxyethenyl propane-1-sulfonate has a molecular weight of 192.24 g/mol, XLogP of 1.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenoxyethenyl propane-1-sulfonate is sourced from PubChem (CID 57270398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).