(3E)-3-aminopenta-1,3-diene-2-sulfonic acid

C5H9NO3S — CID 129145164

IUPAC(3E)-3-aminopenta-1,3-diene-2-sulfonic acid
SMILESC=C(/C(N)=C\C)S(=O)(=O)O
InChIInChI=1S/C5H9NO3S/c1-3-5(6)4(2)10(7,8)9/h3H,2,6H2,1H3,(H,7,8,9)/b5-3+
InChIKeyKACNFEQDXVETBC-HWKANZROSA-N
MW163.20 g/mol
LogP0.25
Rot. Bonds2

About (3E)-3-aminopenta-1,3-diene-2-sulfonic acid

(3E)-3-aminopenta-1,3-diene-2-sulfonic acid (PubChem CID 129145164) has the molecular formula C5H9NO3S and a molecular weight of 163.20 g/mol. Its IUPAC name is (3E)-3-aminopenta-1,3-diene-2-sulfonic acid.

Molecular Properties

Compound Name(3E)-3-aminopenta-1,3-diene-2-sulfonic acid
PubChem CID129145164
Molecular FormulaC5H9NO3S
Molecular Weight163.20 g/mol
Exact Mass163.03
IUPAC Name(3E)-3-aminopenta-1,3-diene-2-sulfonic acid
SMILESC=C(/C(N)=C\C)S(=O)(=O)O
InChIInChI=1S/C5H9NO3S/c1-3-5(6)4(2)10(7,8)9/h3H,2,6H2,1H3,(H,7,8,9)/b5-3+
InChIKeyKACNFEQDXVETBC-HWKANZROSA-N
XLogP0.25
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.20
LogP ≤ 50.25
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)-3-aminopenta-1,3-diene-2-sulfonic acid?
The IUPAC name of (3E)-3-aminopenta-1,3-diene-2-sulfonic acid (CID 129145164) is (3E)-3-aminopenta-1,3-diene-2-sulfonic acid.
What is the SMILES notation for (3E)-3-aminopenta-1,3-diene-2-sulfonic acid?
The canonical SMILES for (3E)-3-aminopenta-1,3-diene-2-sulfonic acid is C=C(/C(N)=C\C)S(=O)(=O)O.
What is the InChIKey of (3E)-3-aminopenta-1,3-diene-2-sulfonic acid?
The InChIKey is KACNFEQDXVETBC-HWKANZROSA-N. The full InChI is InChI=1S/C5H9NO3S/c1-3-5(6)4(2)10(7,8)9/h3H,2,6H2,1H3,(H,7,8,9)/b5-3+.
What are the key properties of (3E)-3-aminopenta-1,3-diene-2-sulfonic acid?
(3E)-3-aminopenta-1,3-diene-2-sulfonic acid has a molecular weight of 163.20 g/mol, XLogP of 0.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-aminopenta-1,3-diene-2-sulfonic acid is sourced from PubChem (CID 129145164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).