sodium 3-azidopropane-1-sulfonate

C3H6N3NaO3S — CID 58931865

IUPACsodium 3-azidopropane-1-sulfonate
SMILES[N-]=[N+]=NCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C3H7N3O3S.Na/c4-6-5-2-1-3-10(7,8)9;/h1-3H2,(H,7,8,9);/q;+1/p-1
InChIKeySBHMOENZQDFLPA-UHFFFAOYSA-M
MW187.16 g/mol
LogP-2.76
Rot. Bonds4

About sodium 3-azidopropane-1-sulfonate

sodium 3-azidopropane-1-sulfonate (PubChem CID 58931865) has the molecular formula C3H6N3NaO3S and a molecular weight of 187.16 g/mol. Its IUPAC name is sodium 3-azidopropane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-azidopropane-1-sulfonate
PubChem CID58931865
Molecular FormulaC3H6N3NaO3S
Molecular Weight187.16 g/mol
Exact Mass187.00
IUPAC Namesodium 3-azidopropane-1-sulfonate
SMILES[N-]=[N+]=NCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C3H7N3O3S.Na/c4-6-5-2-1-3-10(7,8)9;/h1-3H2,(H,7,8,9);/q;+1/p-1
InChIKeySBHMOENZQDFLPA-UHFFFAOYSA-M
XLogP-2.76
TPSA105.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.16
LogP ≤ 5-2.76
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 sodium 3-azidopropane-1-sulfonate?
The IUPAC name of sodium 3-azidopropane-1-sulfonate (CID 58931865) is sodium 3-azidopropane-1-sulfonate.
What is the SMILES notation for sodium 3-azidopropane-1-sulfonate?
The canonical SMILES for sodium 3-azidopropane-1-sulfonate is [N-]=[N+]=NCCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 3-azidopropane-1-sulfonate?
The InChIKey is SBHMOENZQDFLPA-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H7N3O3S.Na/c4-6-5-2-1-3-10(7,8)9;/h1-3H2,(H,7,8,9);/q;+1/p-1.
What are the key properties of sodium 3-azidopropane-1-sulfonate?
sodium 3-azidopropane-1-sulfonate has a molecular weight of 187.16 g/mol, XLogP of -2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-azidopropane-1-sulfonate is sourced from PubChem (CID 58931865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).