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

C6H12O4S — CID 57057452

IUPAC6-hydroxyhex-4-ene-1-sulfonic acid
SMILESO=S(=O)(O)CCCC=CCO
InChIInChI=1S/C6H12O4S/c7-5-3-1-2-4-6-11(8,9)10/h1,3,7H,2,4-6H2,(H,8,9,10)
InChIKeyLXFOLUVEJLUSFB-UHFFFAOYSA-N
MW180.22 g/mol
LogP0.20
Rot. Bonds5

About 6-hydroxyhex-4-ene-1-sulfonic acid

6-hydroxyhex-4-ene-1-sulfonic acid (PubChem CID 57057452) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is 6-hydroxyhex-4-ene-1-sulfonic acid.

Molecular Properties

Compound Name6-hydroxyhex-4-ene-1-sulfonic acid
PubChem CID57057452
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Name6-hydroxyhex-4-ene-1-sulfonic acid
SMILESO=S(=O)(O)CCCC=CCO
InChIInChI=1S/C6H12O4S/c7-5-3-1-2-4-6-11(8,9)10/h1,3,7H,2,4-6H2,(H,8,9,10)
InChIKeyLXFOLUVEJLUSFB-UHFFFAOYSA-N
XLogP0.20
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 6-hydroxyhex-4-ene-1-sulfonic acid?
The IUPAC name of 6-hydroxyhex-4-ene-1-sulfonic acid (CID 57057452) is 6-hydroxyhex-4-ene-1-sulfonic acid.
What is the SMILES notation for 6-hydroxyhex-4-ene-1-sulfonic acid?
The canonical SMILES for 6-hydroxyhex-4-ene-1-sulfonic acid is O=S(=O)(O)CCCC=CCO.
What is the InChIKey of 6-hydroxyhex-4-ene-1-sulfonic acid?
The InChIKey is LXFOLUVEJLUSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4S/c7-5-3-1-2-4-6-11(8,9)10/h1,3,7H,2,4-6H2,(H,8,9,10).
What are the key properties of 6-hydroxyhex-4-ene-1-sulfonic acid?
6-hydroxyhex-4-ene-1-sulfonic acid has a molecular weight of 180.22 g/mol, XLogP of 0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxyhex-4-ene-1-sulfonic acid is sourced from PubChem (CID 57057452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).