(2E,4E)-5-aminohexa-2,4-diene-2-sulfonic acid

C6H11NO3S — CID 134287993

IUPAC(2E,4E)-5-aminohexa-2,4-diene-2-sulfonic acid
SMILESC/C(N)=C\C=C(/C)S(=O)(=O)O
InChIInChI=1S/C6H11NO3S/c1-5(7)3-4-6(2)11(8,9)10/h3-4H,7H2,1-2H3,(H,8,9,10)/b5-3+,6-4+
InChIKeyYUKUADWNNAUKLO-GGWOSOGESA-N
MW177.22 g/mol
LogP0.64
Rot. Bonds2

About (2E,4E)-5-aminohexa-2,4-diene-2-sulfonic acid

(2E,4E)-5-aminohexa-2,4-diene-2-sulfonic acid (PubChem CID 134287993) has the molecular formula C6H11NO3S and a molecular weight of 177.22 g/mol. Its IUPAC name is (2E,4E)-5-aminohexa-2,4-diene-2-sulfonic acid.

Molecular Properties

Compound Name(2E,4E)-5-aminohexa-2,4-diene-2-sulfonic acid
PubChem CID134287993
Molecular FormulaC6H11NO3S
Molecular Weight177.22 g/mol
Exact Mass177.05
IUPAC Name(2E,4E)-5-aminohexa-2,4-diene-2-sulfonic acid
SMILESC/C(N)=C\C=C(/C)S(=O)(=O)O
InChIInChI=1S/C6H11NO3S/c1-5(7)3-4-6(2)11(8,9)10/h3-4H,7H2,1-2H3,(H,8,9,10)/b5-3+,6-4+
InChIKeyYUKUADWNNAUKLO-GGWOSOGESA-N
XLogP0.64
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.22
LogP ≤ 50.64
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 (2E,4E)-5-aminohexa-2,4-diene-2-sulfonic acid?
The IUPAC name of (2E,4E)-5-aminohexa-2,4-diene-2-sulfonic acid (CID 134287993) is (2E,4E)-5-aminohexa-2,4-diene-2-sulfonic acid.
What is the SMILES notation for (2E,4E)-5-aminohexa-2,4-diene-2-sulfonic acid?
The canonical SMILES for (2E,4E)-5-aminohexa-2,4-diene-2-sulfonic acid is C/C(N)=C\C=C(/C)S(=O)(=O)O.
What is the InChIKey of (2E,4E)-5-aminohexa-2,4-diene-2-sulfonic acid?
The InChIKey is YUKUADWNNAUKLO-GGWOSOGESA-N. The full InChI is InChI=1S/C6H11NO3S/c1-5(7)3-4-6(2)11(8,9)10/h3-4H,7H2,1-2H3,(H,8,9,10)/b5-3+,6-4+.
What are the key properties of (2E,4E)-5-aminohexa-2,4-diene-2-sulfonic acid?
(2E,4E)-5-aminohexa-2,4-diene-2-sulfonic acid has a molecular weight of 177.22 g/mol, XLogP of 0.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-aminohexa-2,4-diene-2-sulfonic acid is sourced from PubChem (CID 134287993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).