6-aminohex-5-ene-3-sulfonic acid

C6H13NO3S — CID 87802352

IUPAC6-aminohex-5-ene-3-sulfonic acid
SMILESCCC(CC=CN)S(=O)(=O)O
InChIInChI=1S/C6H13NO3S/c1-2-6(4-3-5-7)11(8,9)10/h3,5-6H,2,4,7H2,1H3,(H,8,9,10)
InChIKeyFKKBTQWKFJERNN-UHFFFAOYSA-N
MW179.24 g/mol
LogP0.52
Rot. Bonds4

About 6-aminohex-5-ene-3-sulfonic acid

6-aminohex-5-ene-3-sulfonic acid (PubChem CID 87802352) has the molecular formula C6H13NO3S and a molecular weight of 179.24 g/mol. Its IUPAC name is 6-aminohex-5-ene-3-sulfonic acid.

Molecular Properties

Compound Name6-aminohex-5-ene-3-sulfonic acid
PubChem CID87802352
Molecular FormulaC6H13NO3S
Molecular Weight179.24 g/mol
Exact Mass179.06
IUPAC Name6-aminohex-5-ene-3-sulfonic acid
SMILESCCC(CC=CN)S(=O)(=O)O
InChIInChI=1S/C6H13NO3S/c1-2-6(4-3-5-7)11(8,9)10/h3,5-6H,2,4,7H2,1H3,(H,8,9,10)
InChIKeyFKKBTQWKFJERNN-UHFFFAOYSA-N
XLogP0.52
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-aminohex-5-ene-3-sulfonic acid?
The IUPAC name of 6-aminohex-5-ene-3-sulfonic acid (CID 87802352) is 6-aminohex-5-ene-3-sulfonic acid.
What is the SMILES notation for 6-aminohex-5-ene-3-sulfonic acid?
The canonical SMILES for 6-aminohex-5-ene-3-sulfonic acid is CCC(CC=CN)S(=O)(=O)O.
What is the InChIKey of 6-aminohex-5-ene-3-sulfonic acid?
The InChIKey is FKKBTQWKFJERNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO3S/c1-2-6(4-3-5-7)11(8,9)10/h3,5-6H,2,4,7H2,1H3,(H,8,9,10).
What are the key properties of 6-aminohex-5-ene-3-sulfonic acid?
6-aminohex-5-ene-3-sulfonic acid has a molecular weight of 179.24 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-aminohex-5-ene-3-sulfonic acid is sourced from PubChem (CID 87802352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).