prop-2-enyl ethanesulfonate

C5H10O3S — CID 18423373

IUPACprop-2-enyl ethanesulfonate
SMILESC=CCOS(=O)(=O)CC
InChIInChI=1S/C5H10O3S/c1-3-5-8-9(6,7)4-2/h3H,1,4-5H2,2H3
InChIKeyCXAYLJRFLWMOFE-UHFFFAOYSA-N
MW150.20 g/mol
LogP0.54
Rot. Bonds4

About prop-2-enyl ethanesulfonate

prop-2-enyl ethanesulfonate (PubChem CID 18423373) has the molecular formula C5H10O3S and a molecular weight of 150.20 g/mol. Its IUPAC name is prop-2-enyl ethanesulfonate.

Molecular Properties

Compound Nameprop-2-enyl ethanesulfonate
PubChem CID18423373
Molecular FormulaC5H10O3S
Molecular Weight150.20 g/mol
Exact Mass150.04
IUPAC Nameprop-2-enyl ethanesulfonate
SMILESC=CCOS(=O)(=O)CC
InChIInChI=1S/C5H10O3S/c1-3-5-8-9(6,7)4-2/h3H,1,4-5H2,2H3
InChIKeyCXAYLJRFLWMOFE-UHFFFAOYSA-N
XLogP0.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.20
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl ethanesulfonate?
The IUPAC name of prop-2-enyl ethanesulfonate (CID 18423373) is prop-2-enyl ethanesulfonate.
What is the SMILES notation for prop-2-enyl ethanesulfonate?
The canonical SMILES for prop-2-enyl ethanesulfonate is C=CCOS(=O)(=O)CC.
What is the InChIKey of prop-2-enyl ethanesulfonate?
The InChIKey is CXAYLJRFLWMOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O3S/c1-3-5-8-9(6,7)4-2/h3H,1,4-5H2,2H3.
What are the key properties of prop-2-enyl ethanesulfonate?
prop-2-enyl ethanesulfonate has a molecular weight of 150.20 g/mol, XLogP of 0.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl ethanesulfonate is sourced from PubChem (CID 18423373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).