2-propanoyloxyethanesulfonic acid

C5H10O5S — CID 20658666

IUPAC2-propanoyloxyethanesulfonic acid
SMILESCCC(=O)OCCS(=O)(=O)O
InChIInChI=1S/C5H10O5S/c1-2-5(6)10-3-4-11(7,8)9/h2-4H2,1H3,(H,7,8,9)
InChIKeyDBJYKEPDNGXMMW-UHFFFAOYSA-N
MW182.20 g/mol
LogP-0.17
Rot. Bonds4

About 2-propanoyloxyethanesulfonic acid

2-propanoyloxyethanesulfonic acid (PubChem CID 20658666) has the molecular formula C5H10O5S and a molecular weight of 182.20 g/mol. Its IUPAC name is 2-propanoyloxyethanesulfonic acid.

Molecular Properties

Compound Name2-propanoyloxyethanesulfonic acid
PubChem CID20658666
Molecular FormulaC5H10O5S
Molecular Weight182.20 g/mol
Exact Mass182.02
IUPAC Name2-propanoyloxyethanesulfonic acid
SMILESCCC(=O)OCCS(=O)(=O)O
InChIInChI=1S/C5H10O5S/c1-2-5(6)10-3-4-11(7,8)9/h2-4H2,1H3,(H,7,8,9)
InChIKeyDBJYKEPDNGXMMW-UHFFFAOYSA-N
XLogP-0.17
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.20
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-propanoyloxyethanesulfonic acid?
The IUPAC name of 2-propanoyloxyethanesulfonic acid (CID 20658666) is 2-propanoyloxyethanesulfonic acid.
What is the SMILES notation for 2-propanoyloxyethanesulfonic acid?
The canonical SMILES for 2-propanoyloxyethanesulfonic acid is CCC(=O)OCCS(=O)(=O)O.
What is the InChIKey of 2-propanoyloxyethanesulfonic acid?
The InChIKey is DBJYKEPDNGXMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O5S/c1-2-5(6)10-3-4-11(7,8)9/h2-4H2,1H3,(H,7,8,9).
What are the key properties of 2-propanoyloxyethanesulfonic acid?
2-propanoyloxyethanesulfonic acid has a molecular weight of 182.20 g/mol, XLogP of -0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propanoyloxyethanesulfonic acid is sourced from PubChem (CID 20658666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).