1-hydroxyhex-4-ene-1-sulfonic acid

C6H12O4S — CID 174796557

IUPAC1-hydroxyhex-4-ene-1-sulfonic acid
SMILESCC=CCCC(O)S(=O)(=O)O
InChIInChI=1S/C6H12O4S/c1-2-3-4-5-6(7)11(8,9)10/h2-3,6-7H,4-5H2,1H3,(H,8,9,10)
InChIKeyOENWSGGLJBKUHY-UHFFFAOYSA-N
MW180.22 g/mol
LogP0.55
Rot. Bonds4

About 1-hydroxyhex-4-ene-1-sulfonic acid

1-hydroxyhex-4-ene-1-sulfonic acid (PubChem CID 174796557) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is 1-hydroxyhex-4-ene-1-sulfonic acid.

Molecular Properties

Compound Name1-hydroxyhex-4-ene-1-sulfonic acid
PubChem CID174796557
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Name1-hydroxyhex-4-ene-1-sulfonic acid
SMILESCC=CCCC(O)S(=O)(=O)O
InChIInChI=1S/C6H12O4S/c1-2-3-4-5-6(7)11(8,9)10/h2-3,6-7H,4-5H2,1H3,(H,8,9,10)
InChIKeyOENWSGGLJBKUHY-UHFFFAOYSA-N
XLogP0.55
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-hydroxyhex-4-ene-1-sulfonic acid?
The IUPAC name of 1-hydroxyhex-4-ene-1-sulfonic acid (CID 174796557) is 1-hydroxyhex-4-ene-1-sulfonic acid.
What is the SMILES notation for 1-hydroxyhex-4-ene-1-sulfonic acid?
The canonical SMILES for 1-hydroxyhex-4-ene-1-sulfonic acid is CC=CCCC(O)S(=O)(=O)O.
What is the InChIKey of 1-hydroxyhex-4-ene-1-sulfonic acid?
The InChIKey is OENWSGGLJBKUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4S/c1-2-3-4-5-6(7)11(8,9)10/h2-3,6-7H,4-5H2,1H3,(H,8,9,10).
What are the key properties of 1-hydroxyhex-4-ene-1-sulfonic acid?
1-hydroxyhex-4-ene-1-sulfonic acid has a molecular weight of 180.22 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyhex-4-ene-1-sulfonic acid is sourced from PubChem (CID 174796557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).