4-chlorobenzenesulfonic acid azide

C6H5ClN3O3S- — CID 159777242

IUPAC4-chlorobenzenesulfonic acid azide
SMILESO=S(=O)(O)c1ccc(Cl)cc1.[N-]=[N+]=[N-]
InChIInChI=1S/C6H5ClO3S.N3/c7-5-1-3-6(4-2-5)11(8,9)10;1-3-2/h1-4H,(H,8,9,10);/q;-1
InChIKeyNGXBTYMYUZOHAM-UHFFFAOYSA-N
MW234.64 g/mol
LogP2.45
Rot. Bonds1

About 4-chlorobenzenesulfonic acid azide

4-chlorobenzenesulfonic acid azide (PubChem CID 159777242) has the molecular formula C6H5ClN3O3S- and a molecular weight of 234.64 g/mol. Its IUPAC name is 4-chlorobenzenesulfonic acid azide.

Molecular Properties

Compound Name4-chlorobenzenesulfonic acid azide
PubChem CID159777242
Molecular FormulaC6H5ClN3O3S-
Molecular Weight234.64 g/mol
Exact Mass233.97
IUPAC Name4-chlorobenzenesulfonic acid azide
SMILESO=S(=O)(O)c1ccc(Cl)cc1.[N-]=[N+]=[N-]
InChIInChI=1S/C6H5ClO3S.N3/c7-5-1-3-6(4-2-5)11(8,9)10;1-3-2/h1-4H,(H,8,9,10);/q;-1
InChIKeyNGXBTYMYUZOHAM-UHFFFAOYSA-N
XLogP2.45
TPSA113.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.64
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-chlorobenzenesulfonic acid azide 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 4-chlorobenzenesulfonic acid azide?
The IUPAC name of 4-chlorobenzenesulfonic acid azide (CID 159777242) is 4-chlorobenzenesulfonic acid azide.
What is the SMILES notation for 4-chlorobenzenesulfonic acid azide?
The canonical SMILES for 4-chlorobenzenesulfonic acid azide is O=S(=O)(O)c1ccc(Cl)cc1.[N-]=[N+]=[N-].
What is the InChIKey of 4-chlorobenzenesulfonic acid azide?
The InChIKey is NGXBTYMYUZOHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClO3S.N3/c7-5-1-3-6(4-2-5)11(8,9)10;1-3-2/h1-4H,(H,8,9,10);/q;-1.
What are the key properties of 4-chlorobenzenesulfonic acid azide?
4-chlorobenzenesulfonic acid azide has a molecular weight of 234.64 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobenzenesulfonic acid azide is sourced from PubChem (CID 159777242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).