1-ethenoxypropane-1-sulfonic acid

C5H10O4S — CID 23057342

IUPAC1-ethenoxypropane-1-sulfonic acid
SMILESC=COC(CC)S(=O)(=O)O
InChIInChI=1S/C5H10O4S/c1-3-5(9-4-2)10(6,7)8/h4-5H,2-3H2,1H3,(H,6,7,8)
InChIKeyMLSRBJTWSFPUMG-UHFFFAOYSA-N
MW166.20 g/mol
LogP0.77
Rot. Bonds4

About 1-ethenoxypropane-1-sulfonic acid

1-ethenoxypropane-1-sulfonic acid (PubChem CID 23057342) has the molecular formula C5H10O4S and a molecular weight of 166.20 g/mol. Its IUPAC name is 1-ethenoxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1-ethenoxypropane-1-sulfonic acid
PubChem CID23057342
Molecular FormulaC5H10O4S
Molecular Weight166.20 g/mol
Exact Mass166.03
IUPAC Name1-ethenoxypropane-1-sulfonic acid
SMILESC=COC(CC)S(=O)(=O)O
InChIInChI=1S/C5H10O4S/c1-3-5(9-4-2)10(6,7)8/h4-5H,2-3H2,1H3,(H,6,7,8)
InChIKeyMLSRBJTWSFPUMG-UHFFFAOYSA-N
XLogP0.77
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 1-ethenoxypropane-1-sulfonic acid?
The IUPAC name of 1-ethenoxypropane-1-sulfonic acid (CID 23057342) is 1-ethenoxypropane-1-sulfonic acid.
What is the SMILES notation for 1-ethenoxypropane-1-sulfonic acid?
The canonical SMILES for 1-ethenoxypropane-1-sulfonic acid is C=COC(CC)S(=O)(=O)O.
What is the InChIKey of 1-ethenoxypropane-1-sulfonic acid?
The InChIKey is MLSRBJTWSFPUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O4S/c1-3-5(9-4-2)10(6,7)8/h4-5H,2-3H2,1H3,(H,6,7,8).
What are the key properties of 1-ethenoxypropane-1-sulfonic acid?
1-ethenoxypropane-1-sulfonic acid has a molecular weight of 166.20 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenoxypropane-1-sulfonic acid is sourced from PubChem (CID 23057342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).