sodium 4-azidosulfonylbenzoate

C7H4N3NaO4S — CID 24767650

IUPACsodium 4-azidosulfonylbenzoate
SMILES[N-]=[N+]=NS(=O)(=O)c1ccc(C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C7H5N3O4S.Na/c8-9-10-15(13,14)6-3-1-5(2-4-6)7(11)12;/h1-4H,(H,11,12);/q;+1/p-1
InChIKeyYUXFAJILJKBBKW-UHFFFAOYSA-M
MW249.18 g/mol
LogP-2.95
Rot. Bonds3

About sodium 4-azidosulfonylbenzoate

sodium 4-azidosulfonylbenzoate (PubChem CID 24767650) has the molecular formula C7H4N3NaO4S and a molecular weight of 249.18 g/mol. Its IUPAC name is sodium 4-azidosulfonylbenzoate.

Molecular Properties

Compound Namesodium 4-azidosulfonylbenzoate
PubChem CID24767650
Molecular FormulaC7H4N3NaO4S
Molecular Weight249.18 g/mol
Exact Mass248.98
IUPAC Namesodium 4-azidosulfonylbenzoate
SMILES[N-]=[N+]=NS(=O)(=O)c1ccc(C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C7H5N3O4S.Na/c8-9-10-15(13,14)6-3-1-5(2-4-6)7(11)12;/h1-4H,(H,11,12);/q;+1/p-1
InChIKeyYUXFAJILJKBBKW-UHFFFAOYSA-M
XLogP-2.95
TPSA123.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.18
LogP ≤ 5-2.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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'}

Analyze sodium 4-azidosulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 4-azidosulfonylbenzoate?
The IUPAC name of sodium 4-azidosulfonylbenzoate (CID 24767650) is sodium 4-azidosulfonylbenzoate.
What is the SMILES notation for sodium 4-azidosulfonylbenzoate?
The canonical SMILES for sodium 4-azidosulfonylbenzoate is [N-]=[N+]=NS(=O)(=O)c1ccc(C(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-azidosulfonylbenzoate?
The InChIKey is YUXFAJILJKBBKW-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5N3O4S.Na/c8-9-10-15(13,14)6-3-1-5(2-4-6)7(11)12;/h1-4H,(H,11,12);/q;+1/p-1.
What are the key properties of sodium 4-azidosulfonylbenzoate?
sodium 4-azidosulfonylbenzoate has a molecular weight of 249.18 g/mol, XLogP of -2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-azidosulfonylbenzoate is sourced from PubChem (CID 24767650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).