1-ethenoxyethanesulfonic acid

C4H8O4S — CID 87795393

IUPAC1-ethenoxyethanesulfonic acid
SMILESC=COC(C)S(=O)(=O)O
InChIInChI=1S/C4H8O4S/c1-3-8-4(2)9(5,6)7/h3-4H,1H2,2H3,(H,5,6,7)
InChIKeyJRWQNKRLZQOLHP-UHFFFAOYSA-N
MW152.17 g/mol
LogP0.38
Rot. Bonds3

About 1-ethenoxyethanesulfonic acid

1-ethenoxyethanesulfonic acid (PubChem CID 87795393) has the molecular formula C4H8O4S and a molecular weight of 152.17 g/mol. Its IUPAC name is 1-ethenoxyethanesulfonic acid.

Molecular Properties

Compound Name1-ethenoxyethanesulfonic acid
PubChem CID87795393
Molecular FormulaC4H8O4S
Molecular Weight152.17 g/mol
Exact Mass152.01
IUPAC Name1-ethenoxyethanesulfonic acid
SMILESC=COC(C)S(=O)(=O)O
InChIInChI=1S/C4H8O4S/c1-3-8-4(2)9(5,6)7/h3-4H,1H2,2H3,(H,5,6,7)
InChIKeyJRWQNKRLZQOLHP-UHFFFAOYSA-N
XLogP0.38
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.17
LogP ≤ 50.38
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-ethenoxyethanesulfonic acid?
The IUPAC name of 1-ethenoxyethanesulfonic acid (CID 87795393) is 1-ethenoxyethanesulfonic acid.
What is the SMILES notation for 1-ethenoxyethanesulfonic acid?
The canonical SMILES for 1-ethenoxyethanesulfonic acid is C=COC(C)S(=O)(=O)O.
What is the InChIKey of 1-ethenoxyethanesulfonic acid?
The InChIKey is JRWQNKRLZQOLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O4S/c1-3-8-4(2)9(5,6)7/h3-4H,1H2,2H3,(H,5,6,7).
What are the key properties of 1-ethenoxyethanesulfonic acid?
1-ethenoxyethanesulfonic acid has a molecular weight of 152.17 g/mol, XLogP of 0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenoxyethanesulfonic acid is sourced from PubChem (CID 87795393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).