3-(oxiran-2-yl)prop-1-ene-1-sulfonic acid

C5H8O4S — CID 57221391

IUPAC3-(oxiran-2-yl)prop-1-ene-1-sulfonic acid
SMILESO=S(=O)(O)C=CCC1CO1
InChIInChI=1S/C5H8O4S/c6-10(7,8)3-1-2-5-4-9-5/h1,3,5H,2,4H2,(H,6,7,8)
InChIKeyASLIAXRZRKVEKY-UHFFFAOYSA-N
MW164.18 g/mol
LogP0.18
Rot. Bonds3

About 3-(oxiran-2-yl)prop-1-ene-1-sulfonic acid

3-(oxiran-2-yl)prop-1-ene-1-sulfonic acid (PubChem CID 57221391) has the molecular formula C5H8O4S and a molecular weight of 164.18 g/mol. Its IUPAC name is 3-(oxiran-2-yl)prop-1-ene-1-sulfonic acid.

Molecular Properties

Compound Name3-(oxiran-2-yl)prop-1-ene-1-sulfonic acid
PubChem CID57221391
Molecular FormulaC5H8O4S
Molecular Weight164.18 g/mol
Exact Mass164.01
IUPAC Name3-(oxiran-2-yl)prop-1-ene-1-sulfonic acid
SMILESO=S(=O)(O)C=CCC1CO1
InChIInChI=1S/C5H8O4S/c6-10(7,8)3-1-2-5-4-9-5/h1,3,5H,2,4H2,(H,6,7,8)
InChIKeyASLIAXRZRKVEKY-UHFFFAOYSA-N
XLogP0.18
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.18
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(oxiran-2-yl)prop-1-ene-1-sulfonic acid?
The IUPAC name of 3-(oxiran-2-yl)prop-1-ene-1-sulfonic acid (CID 57221391) is 3-(oxiran-2-yl)prop-1-ene-1-sulfonic acid.
What is the SMILES notation for 3-(oxiran-2-yl)prop-1-ene-1-sulfonic acid?
The canonical SMILES for 3-(oxiran-2-yl)prop-1-ene-1-sulfonic acid is O=S(=O)(O)C=CCC1CO1.
What is the InChIKey of 3-(oxiran-2-yl)prop-1-ene-1-sulfonic acid?
The InChIKey is ASLIAXRZRKVEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O4S/c6-10(7,8)3-1-2-5-4-9-5/h1,3,5H,2,4H2,(H,6,7,8).
What are the key properties of 3-(oxiran-2-yl)prop-1-ene-1-sulfonic acid?
3-(oxiran-2-yl)prop-1-ene-1-sulfonic acid has a molecular weight of 164.18 g/mol, XLogP of 0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxiran-2-yl)prop-1-ene-1-sulfonic acid is sourced from PubChem (CID 57221391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).