methyl 2-azidosulfonylbenzoate

C8H7N3O4S — CID 25128429

IUPACmethyl 2-azidosulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N=[N+]=[N-]
InChIInChI=1S/C8H7N3O4S/c1-15-8(12)6-4-2-3-5-7(6)16(13,14)11-10-9/h2-5H,1H3
InChIKeyJHCHSFDDSZQGIQ-UHFFFAOYSA-N
MW241.23 g/mol
LogP1.47
Rot. Bonds3

About methyl 2-azidosulfonylbenzoate

methyl 2-azidosulfonylbenzoate (PubChem CID 25128429) has the molecular formula C8H7N3O4S and a molecular weight of 241.23 g/mol. Its IUPAC name is methyl 2-azidosulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-azidosulfonylbenzoate
PubChem CID25128429
Molecular FormulaC8H7N3O4S
Molecular Weight241.23 g/mol
Exact Mass241.02
IUPAC Namemethyl 2-azidosulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N=[N+]=[N-]
InChIInChI=1S/C8H7N3O4S/c1-15-8(12)6-4-2-3-5-7(6)16(13,14)11-10-9/h2-5H,1H3
InChIKeyJHCHSFDDSZQGIQ-UHFFFAOYSA-N
XLogP1.47
TPSA109.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.23
LogP ≤ 51.47
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 methyl 2-azidosulfonylbenzoate with MolForge

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

Launch Full Analysis

Related Compounds

2-(3-aminopropanoyl)-N-diazobenzenesulfonamide
CID 142695066
methyl 2-(phenylsulfamoyl)benzoate
CID 7939210
methyl 2-[(1-methoxy-2-methylpropan-2-yl)sulfamoyl]benzoate
CID 103833585
2-(2-azidosulfonylphenoxy)-N-diazobenzenesulfonamide
CID 19882754
methyl 2-(aminomethylsulfonyl)benzoate
CID 71067036
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-[(3,5-difluorophenyl)sulfamoyl]benzoate
CID 71900680
methyl 2-(2-aminoethylsulfamoyl)benzoate
CID 43603433
methyl 2-[(2-aminoacetyl)sulfamoyl]benzoate
CID 68846024
methyl 2-[(2-bromo-4-fluorophenyl)sulfamoyl]benzoate
CID 3831628
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
(2-methoxycarbonylphenyl)sulfonyl-methylcarbamic acid
CID 67904319

Frequently Asked Questions

What is the IUPAC name of methyl 2-azidosulfonylbenzoate?
The IUPAC name of methyl 2-azidosulfonylbenzoate (CID 25128429) is methyl 2-azidosulfonylbenzoate.
What is the SMILES notation for methyl 2-azidosulfonylbenzoate?
The canonical SMILES for methyl 2-azidosulfonylbenzoate is COC(=O)c1ccccc1S(=O)(=O)N=[N+]=[N-].
What is the InChIKey of methyl 2-azidosulfonylbenzoate?
The InChIKey is JHCHSFDDSZQGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O4S/c1-15-8(12)6-4-2-3-5-7(6)16(13,14)11-10-9/h2-5H,1H3.
What are the key properties of methyl 2-azidosulfonylbenzoate?
methyl 2-azidosulfonylbenzoate has a molecular weight of 241.23 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-azidosulfonylbenzoate is sourced from PubChem (CID 25128429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).