prop-1-en-2-yl ethanesulfonate

C5H10O3S — CID 139885974

IUPACprop-1-en-2-yl ethanesulfonate
SMILESC=C(C)OS(=O)(=O)CC
InChIInChI=1S/C5H10O3S/c1-4-9(6,7)8-5(2)3/h2,4H2,1,3H3
InChIKeyUJXBZNWMEGFNLU-UHFFFAOYSA-N
MW150.20 g/mol
LogP0.89
Rot. Bonds3

About prop-1-en-2-yl ethanesulfonate

prop-1-en-2-yl ethanesulfonate (PubChem CID 139885974) has the molecular formula C5H10O3S and a molecular weight of 150.20 g/mol. Its IUPAC name is prop-1-en-2-yl ethanesulfonate.

Molecular Properties

Compound Nameprop-1-en-2-yl ethanesulfonate
PubChem CID139885974
Molecular FormulaC5H10O3S
Molecular Weight150.20 g/mol
Exact Mass150.04
IUPAC Nameprop-1-en-2-yl ethanesulfonate
SMILESC=C(C)OS(=O)(=O)CC
InChIInChI=1S/C5H10O3S/c1-4-9(6,7)8-5(2)3/h2,4H2,1,3H3
InChIKeyUJXBZNWMEGFNLU-UHFFFAOYSA-N
XLogP0.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.20
LogP ≤ 50.89
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 prop-1-en-2-yl ethanesulfonate?
The IUPAC name of prop-1-en-2-yl ethanesulfonate (CID 139885974) is prop-1-en-2-yl ethanesulfonate.
What is the SMILES notation for prop-1-en-2-yl ethanesulfonate?
The canonical SMILES for prop-1-en-2-yl ethanesulfonate is C=C(C)OS(=O)(=O)CC.
What is the InChIKey of prop-1-en-2-yl ethanesulfonate?
The InChIKey is UJXBZNWMEGFNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O3S/c1-4-9(6,7)8-5(2)3/h2,4H2,1,3H3.
What are the key properties of prop-1-en-2-yl ethanesulfonate?
prop-1-en-2-yl ethanesulfonate has a molecular weight of 150.20 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl ethanesulfonate is sourced from PubChem (CID 139885974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).