(3E,5E)-6-aminohepta-1,3,5-triene-4-sulfonic acid

C7H11NO3S — CID 88558498

IUPAC(3E,5E)-6-aminohepta-1,3,5-triene-4-sulfonic acid
SMILESC=C/C=C(\C=C(/C)N)S(=O)(=O)O
InChIInChI=1S/C7H11NO3S/c1-3-4-7(5-6(2)8)12(9,10)11/h3-5H,1,8H2,2H3,(H,9,10,11)/b6-5+,7-4+
InChIKeyOEIBHNCCUSXZJS-HVUXDCMCSA-N
MW189.24 g/mol
LogP0.81
Rot. Bonds3

About (3E,5E)-6-aminohepta-1,3,5-triene-4-sulfonic acid

(3E,5E)-6-aminohepta-1,3,5-triene-4-sulfonic acid (PubChem CID 88558498) has the molecular formula C7H11NO3S and a molecular weight of 189.24 g/mol. Its IUPAC name is (3E,5E)-6-aminohepta-1,3,5-triene-4-sulfonic acid.

Molecular Properties

Compound Name(3E,5E)-6-aminohepta-1,3,5-triene-4-sulfonic acid
PubChem CID88558498
Molecular FormulaC7H11NO3S
Molecular Weight189.24 g/mol
Exact Mass189.05
IUPAC Name(3E,5E)-6-aminohepta-1,3,5-triene-4-sulfonic acid
SMILESC=C/C=C(\C=C(/C)N)S(=O)(=O)O
InChIInChI=1S/C7H11NO3S/c1-3-4-7(5-6(2)8)12(9,10)11/h3-5H,1,8H2,2H3,(H,9,10,11)/b6-5+,7-4+
InChIKeyOEIBHNCCUSXZJS-HVUXDCMCSA-N
XLogP0.81
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-6-aminohepta-1,3,5-triene-4-sulfonic acid?
The IUPAC name of (3E,5E)-6-aminohepta-1,3,5-triene-4-sulfonic acid (CID 88558498) is (3E,5E)-6-aminohepta-1,3,5-triene-4-sulfonic acid.
What is the SMILES notation for (3E,5E)-6-aminohepta-1,3,5-triene-4-sulfonic acid?
The canonical SMILES for (3E,5E)-6-aminohepta-1,3,5-triene-4-sulfonic acid is C=C/C=C(\C=C(/C)N)S(=O)(=O)O.
What is the InChIKey of (3E,5E)-6-aminohepta-1,3,5-triene-4-sulfonic acid?
The InChIKey is OEIBHNCCUSXZJS-HVUXDCMCSA-N. The full InChI is InChI=1S/C7H11NO3S/c1-3-4-7(5-6(2)8)12(9,10)11/h3-5H,1,8H2,2H3,(H,9,10,11)/b6-5+,7-4+.
What are the key properties of (3E,5E)-6-aminohepta-1,3,5-triene-4-sulfonic acid?
(3E,5E)-6-aminohepta-1,3,5-triene-4-sulfonic acid has a molecular weight of 189.24 g/mol, XLogP of 0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-6-aminohepta-1,3,5-triene-4-sulfonic acid is sourced from PubChem (CID 88558498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).