2-prop-2-enoyloxyethanesulfonic acid

C5H8O5S — CID 14007811

IUPAC2-prop-2-enoyloxyethanesulfonic acid
SMILESC=CC(=O)OCCS(=O)(=O)O
InChIInChI=1S/C5H8O5S/c1-2-5(6)10-3-4-11(7,8)9/h2H,1,3-4H2,(H,7,8,9)
InChIKeyGQTFHSAAODFMHB-UHFFFAOYSA-N
MW180.18 g/mol
LogP-0.40
Rot. Bonds4

About 2-prop-2-enoyloxyethanesulfonic acid

2-prop-2-enoyloxyethanesulfonic acid (PubChem CID 14007811) has the molecular formula C5H8O5S and a molecular weight of 180.18 g/mol. Its IUPAC name is 2-prop-2-enoyloxyethanesulfonic acid.

Molecular Properties

Compound Name2-prop-2-enoyloxyethanesulfonic acid
PubChem CID14007811
Molecular FormulaC5H8O5S
Molecular Weight180.18 g/mol
Exact Mass180.01
IUPAC Name2-prop-2-enoyloxyethanesulfonic acid
SMILESC=CC(=O)OCCS(=O)(=O)O
InChIInChI=1S/C5H8O5S/c1-2-5(6)10-3-4-11(7,8)9/h2H,1,3-4H2,(H,7,8,9)
InChIKeyGQTFHSAAODFMHB-UHFFFAOYSA-N
XLogP-0.40
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.18
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enoyloxyethanesulfonic acid?
The IUPAC name of 2-prop-2-enoyloxyethanesulfonic acid (CID 14007811) is 2-prop-2-enoyloxyethanesulfonic acid.
What is the SMILES notation for 2-prop-2-enoyloxyethanesulfonic acid?
The canonical SMILES for 2-prop-2-enoyloxyethanesulfonic acid is C=CC(=O)OCCS(=O)(=O)O.
What is the InChIKey of 2-prop-2-enoyloxyethanesulfonic acid?
The InChIKey is GQTFHSAAODFMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O5S/c1-2-5(6)10-3-4-11(7,8)9/h2H,1,3-4H2,(H,7,8,9).
What are the key properties of 2-prop-2-enoyloxyethanesulfonic acid?
2-prop-2-enoyloxyethanesulfonic acid has a molecular weight of 180.18 g/mol, XLogP of -0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enoyloxyethanesulfonic acid is sourced from PubChem (CID 14007811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).