5-azido-4-methoxy-2-nitrobenzenesulfonic acid

C7H6N4O6S — CID 151318630

IUPAC5-azido-4-methoxy-2-nitrobenzenesulfonic acid
SMILESCOc1cc([N+](=O)[O-])c(S(=O)(=O)O)cc1N=[N+]=[N-]
InChIInChI=1S/C7H6N4O6S/c1-17-6-3-5(11(12)13)7(18(14,15)16)2-4(6)9-10-8/h2-3H,1H3,(H,14,15,16)
InChIKeyOFZCGYCWIMEPCZ-UHFFFAOYSA-N
MW274.21 g/mol
LogP1.79
Rot. Bonds4

About 5-azido-4-methoxy-2-nitrobenzenesulfonic acid

5-azido-4-methoxy-2-nitrobenzenesulfonic acid (PubChem CID 151318630) has the molecular formula C7H6N4O6S and a molecular weight of 274.21 g/mol. Its IUPAC name is 5-azido-4-methoxy-2-nitrobenzenesulfonic acid.

Molecular Properties

Compound Name5-azido-4-methoxy-2-nitrobenzenesulfonic acid
PubChem CID151318630
Molecular FormulaC7H6N4O6S
Molecular Weight274.21 g/mol
Exact Mass274.00
IUPAC Name5-azido-4-methoxy-2-nitrobenzenesulfonic acid
SMILESCOc1cc([N+](=O)[O-])c(S(=O)(=O)O)cc1N=[N+]=[N-]
InChIInChI=1S/C7H6N4O6S/c1-17-6-3-5(11(12)13)7(18(14,15)16)2-4(6)9-10-8/h2-3H,1H3,(H,14,15,16)
InChIKeyOFZCGYCWIMEPCZ-UHFFFAOYSA-N
XLogP1.79
TPSA155.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.21
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-azido-4-methoxy-2-nitrobenzenesulfonic acid 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 5-azido-4-methoxy-2-nitrobenzenesulfonic acid?
The IUPAC name of 5-azido-4-methoxy-2-nitrobenzenesulfonic acid (CID 151318630) is 5-azido-4-methoxy-2-nitrobenzenesulfonic acid.
What is the SMILES notation for 5-azido-4-methoxy-2-nitrobenzenesulfonic acid?
The canonical SMILES for 5-azido-4-methoxy-2-nitrobenzenesulfonic acid is COc1cc([N+](=O)[O-])c(S(=O)(=O)O)cc1N=[N+]=[N-].
What is the InChIKey of 5-azido-4-methoxy-2-nitrobenzenesulfonic acid?
The InChIKey is OFZCGYCWIMEPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O6S/c1-17-6-3-5(11(12)13)7(18(14,15)16)2-4(6)9-10-8/h2-3H,1H3,(H,14,15,16).
What are the key properties of 5-azido-4-methoxy-2-nitrobenzenesulfonic acid?
5-azido-4-methoxy-2-nitrobenzenesulfonic acid has a molecular weight of 274.21 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azido-4-methoxy-2-nitrobenzenesulfonic acid is sourced from PubChem (CID 151318630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).