3-azidopropane-1-sulfonimidic acid

C3H8N4O2S — CID 139438581

IUPAC3-azidopropane-1-sulfonimidic acid
SMILES[H]N=S(=O)(O)CCCN=[N+]=[N-]
InChIInChI=1S/C3H8N4O2S/c4-7-6-2-1-3-10(5,8)9/h1-3H2,(H2,5,8,9)
InChIKeyVSPMNQQOQWDCQX-UHFFFAOYSA-N
MW164.19 g/mol
LogP1.21
Rot. Bonds4

About 3-azidopropane-1-sulfonimidic acid

3-azidopropane-1-sulfonimidic acid (PubChem CID 139438581) has the molecular formula C3H8N4O2S and a molecular weight of 164.19 g/mol. Its IUPAC name is 3-azidopropane-1-sulfonimidic acid.

Molecular Properties

Compound Name3-azidopropane-1-sulfonimidic acid
PubChem CID139438581
Molecular FormulaC3H8N4O2S
Molecular Weight164.19 g/mol
Exact Mass164.04
IUPAC Name3-azidopropane-1-sulfonimidic acid
SMILES[H]N=S(=O)(O)CCCN=[N+]=[N-]
InChIInChI=1S/C3H8N4O2S/c4-7-6-2-1-3-10(5,8)9/h1-3H2,(H2,5,8,9)
InChIKeyVSPMNQQOQWDCQX-UHFFFAOYSA-N
XLogP1.21
TPSA109.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.19
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-azidopropane-1-sulfonimidic acid?
The IUPAC name of 3-azidopropane-1-sulfonimidic acid (CID 139438581) is 3-azidopropane-1-sulfonimidic acid.
What is the SMILES notation for 3-azidopropane-1-sulfonimidic acid?
The canonical SMILES for 3-azidopropane-1-sulfonimidic acid is [H]N=S(=O)(O)CCCN=[N+]=[N-].
What is the InChIKey of 3-azidopropane-1-sulfonimidic acid?
The InChIKey is VSPMNQQOQWDCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8N4O2S/c4-7-6-2-1-3-10(5,8)9/h1-3H2,(H2,5,8,9).
What are the key properties of 3-azidopropane-1-sulfonimidic acid?
3-azidopropane-1-sulfonimidic acid has a molecular weight of 164.19 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azidopropane-1-sulfonimidic acid is sourced from PubChem (CID 139438581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).