2-propanoyloxyethenesulfonic acid

C5H8O5S — CID 123203448

IUPAC2-propanoyloxyethenesulfonic acid
SMILESCCC(=O)OC=CS(=O)(=O)O
InChIInChI=1S/C5H8O5S/c1-2-5(6)10-3-4-11(7,8)9/h3-4H,2H2,1H3,(H,7,8,9)
InChIKeyKMICROHFGYCDJJ-UHFFFAOYSA-N
MW180.18 g/mol
LogP0.30
Rot. Bonds3

About 2-propanoyloxyethenesulfonic acid

2-propanoyloxyethenesulfonic acid (PubChem CID 123203448) has the molecular formula C5H8O5S and a molecular weight of 180.18 g/mol. Its IUPAC name is 2-propanoyloxyethenesulfonic acid.

Molecular Properties

Compound Name2-propanoyloxyethenesulfonic acid
PubChem CID123203448
Molecular FormulaC5H8O5S
Molecular Weight180.18 g/mol
Exact Mass180.01
IUPAC Name2-propanoyloxyethenesulfonic acid
SMILESCCC(=O)OC=CS(=O)(=O)O
InChIInChI=1S/C5H8O5S/c1-2-5(6)10-3-4-11(7,8)9/h3-4H,2H2,1H3,(H,7,8,9)
InChIKeyKMICROHFGYCDJJ-UHFFFAOYSA-N
XLogP0.30
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.18
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-Ethoxy-1-oxo-2-propanesulfonic acid
CID 425520
[(E)-2-fluorosulfonylethenyl] butanoate
CID 176438558
3-Ethoxy-3-oxopropane-1-sulfonic acid
CID 13698168
Ethenesulfonic acid;ethenyl acetate
CID 20239941
4-Ethenoxy-4-oxobutane-1,2-disulfonic acid
CID 20254638
2-Propanoyloxyethanesulfonic acid
CID 20658666
2-Ethenoxy-2-oxoethanesulfonic acid
CID 21559482
3-Propanoyloxypropane-1-sulfonic acid
CID 53915795
4-Ethenoxy-1-methoxy-1,4-dioxobutane-2-sulfonic acid
CID 87653722
1-Ethenoxy-4-methoxy-1,4-dioxobutane-2-sulfonic acid
CID 87653725
CID 88838699
CID 88838699
4-Ethenoxy-4-oxobutane-1-sulfonic acid
CID 101647033

Frequently Asked Questions

What is the IUPAC name of 2-propanoyloxyethenesulfonic acid?
The IUPAC name of 2-propanoyloxyethenesulfonic acid (CID 123203448) is 2-propanoyloxyethenesulfonic acid.
What is the SMILES notation for 2-propanoyloxyethenesulfonic acid?
The canonical SMILES for 2-propanoyloxyethenesulfonic acid is CCC(=O)OC=CS(=O)(=O)O.
What is the InChIKey of 2-propanoyloxyethenesulfonic acid?
The InChIKey is KMICROHFGYCDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O5S/c1-2-5(6)10-3-4-11(7,8)9/h3-4H,2H2,1H3,(H,7,8,9).
What are the key properties of 2-propanoyloxyethenesulfonic acid?
2-propanoyloxyethenesulfonic acid has a molecular weight of 180.18 g/mol, XLogP of 0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propanoyloxyethenesulfonic acid is sourced from PubChem (CID 123203448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).