1-aminopent-4-ene-2-sulfonic acid

C5H11NO3S — CID 87112259

IUPAC1-aminopent-4-ene-2-sulfonic acid
SMILESC=CCC(CN)S(=O)(=O)O
InChIInChI=1S/C5H11NO3S/c1-2-3-5(4-6)10(7,8)9/h2,5H,1,3-4,6H2,(H,7,8,9)
InChIKeyNXZUEPCWKAIVRN-UHFFFAOYSA-N
MW165.21 g/mol
LogP-0.22
Rot. Bonds4

About 1-aminopent-4-ene-2-sulfonic acid

1-aminopent-4-ene-2-sulfonic acid (PubChem CID 87112259) has the molecular formula C5H11NO3S and a molecular weight of 165.21 g/mol. Its IUPAC name is 1-aminopent-4-ene-2-sulfonic acid.

Molecular Properties

Compound Name1-aminopent-4-ene-2-sulfonic acid
PubChem CID87112259
Molecular FormulaC5H11NO3S
Molecular Weight165.21 g/mol
Exact Mass165.05
IUPAC Name1-aminopent-4-ene-2-sulfonic acid
SMILESC=CCC(CN)S(=O)(=O)O
InChIInChI=1S/C5H11NO3S/c1-2-3-5(4-6)10(7,8)9/h2,5H,1,3-4,6H2,(H,7,8,9)
InChIKeyNXZUEPCWKAIVRN-UHFFFAOYSA-N
XLogP-0.22
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.21
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 1-aminopent-4-ene-2-sulfonic acid?
The IUPAC name of 1-aminopent-4-ene-2-sulfonic acid (CID 87112259) is 1-aminopent-4-ene-2-sulfonic acid.
What is the SMILES notation for 1-aminopent-4-ene-2-sulfonic acid?
The canonical SMILES for 1-aminopent-4-ene-2-sulfonic acid is C=CCC(CN)S(=O)(=O)O.
What is the InChIKey of 1-aminopent-4-ene-2-sulfonic acid?
The InChIKey is NXZUEPCWKAIVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO3S/c1-2-3-5(4-6)10(7,8)9/h2,5H,1,3-4,6H2,(H,7,8,9).
What are the key properties of 1-aminopent-4-ene-2-sulfonic acid?
1-aminopent-4-ene-2-sulfonic acid has a molecular weight of 165.21 g/mol, XLogP of -0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminopent-4-ene-2-sulfonic acid is sourced from PubChem (CID 87112259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).