ethyl 3-azidopropane-1-sulfonate

C5H11N3O3S — CID 150192079

IUPACethyl 3-azidopropane-1-sulfonate
SMILESCCOS(=O)(=O)CCCN=[N+]=[N-]
InChIInChI=1S/C5H11N3O3S/c1-2-11-12(9,10)5-3-4-7-8-6/h2-5H2,1H3
InChIKeyFNQQLOHAHUTKQQ-UHFFFAOYSA-N
MW193.23 g/mol
LogP1.05
Rot. Bonds6

About ethyl 3-azidopropane-1-sulfonate

ethyl 3-azidopropane-1-sulfonate (PubChem CID 150192079) has the molecular formula C5H11N3O3S and a molecular weight of 193.23 g/mol. Its IUPAC name is ethyl 3-azidopropane-1-sulfonate.

Molecular Properties

Compound Nameethyl 3-azidopropane-1-sulfonate
PubChem CID150192079
Molecular FormulaC5H11N3O3S
Molecular Weight193.23 g/mol
Exact Mass193.05
IUPAC Nameethyl 3-azidopropane-1-sulfonate
SMILESCCOS(=O)(=O)CCCN=[N+]=[N-]
InChIInChI=1S/C5H11N3O3S/c1-2-11-12(9,10)5-3-4-7-8-6/h2-5H2,1H3
InChIKeyFNQQLOHAHUTKQQ-UHFFFAOYSA-N
XLogP1.05
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.23
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl 3-azidopropane-1-sulfonate?
The IUPAC name of ethyl 3-azidopropane-1-sulfonate (CID 150192079) is ethyl 3-azidopropane-1-sulfonate.
What is the SMILES notation for ethyl 3-azidopropane-1-sulfonate?
The canonical SMILES for ethyl 3-azidopropane-1-sulfonate is CCOS(=O)(=O)CCCN=[N+]=[N-].
What is the InChIKey of ethyl 3-azidopropane-1-sulfonate?
The InChIKey is FNQQLOHAHUTKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N3O3S/c1-2-11-12(9,10)5-3-4-7-8-6/h2-5H2,1H3.
What are the key properties of ethyl 3-azidopropane-1-sulfonate?
ethyl 3-azidopropane-1-sulfonate has a molecular weight of 193.23 g/mol, XLogP of 1.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-azidopropane-1-sulfonate is sourced from PubChem (CID 150192079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).