5-azidosulfonyl-2-chlorobenzoic acid

C7H4ClN3O4S — CID 22157602

IUPAC5-azidosulfonyl-2-chlorobenzoic acid
SMILES[N-]=[N+]=NS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C7H4ClN3O4S/c8-6-2-1-4(3-5(6)7(12)13)16(14,15)11-10-9/h1-3H,(H,12,13)
InChIKeyOIPUSVMMOSOYAU-UHFFFAOYSA-N
MW261.65 g/mol
LogP2.04
Rot. Bonds3

About 5-azidosulfonyl-2-chlorobenzoic acid

5-azidosulfonyl-2-chlorobenzoic acid (PubChem CID 22157602) has the molecular formula C7H4ClN3O4S and a molecular weight of 261.65 g/mol. Its IUPAC name is 5-azidosulfonyl-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-azidosulfonyl-2-chlorobenzoic acid
PubChem CID22157602
Molecular FormulaC7H4ClN3O4S
Molecular Weight261.65 g/mol
Exact Mass260.96
IUPAC Name5-azidosulfonyl-2-chlorobenzoic acid
SMILES[N-]=[N+]=NS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C7H4ClN3O4S/c8-6-2-1-4(3-5(6)7(12)13)16(14,15)11-10-9/h1-3H,(H,12,13)
InChIKeyOIPUSVMMOSOYAU-UHFFFAOYSA-N
XLogP2.04
TPSA120.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.65
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

5-azidosulfonyl-2-azidosulfonyloxybenzoic acid
CID 88815060
sodium;2-chloro-5-sulfamoylbenzoic acid;hydride
CID 174663116
2-chloro-5-(dimethylsulfamoyl)benzoic acid
CID 2324784
2-chloro-5-(2-fluoroethylsulfonyl)benzoic acid
CID 80695090
2-chloro-5-(dimethylaminosulfamoyl)benzoic acid
CID 83004774
2-chloro-5-(cyanosulfamoyl)benzoic acid
CID 79193576
2-chloro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 22012946
N-(4-azidosulfonylphenyl)acetamide
CID 5129185
2-chloro-5-(2-methoxyethylsulfonyl)benzoic acid
CID 43141002
2-chloro-5-[2-(methanesulfonamido)ethylsulfamoyl]benzoic acid
CID 43420743
5-[(4-bromophenyl)methylsulfonyl]-2-chlorobenzoic acid
CID 43323805
2-chloro-5-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 79188651

Frequently Asked Questions

What is the IUPAC name of 5-azidosulfonyl-2-chlorobenzoic acid?
The IUPAC name of 5-azidosulfonyl-2-chlorobenzoic acid (CID 22157602) is 5-azidosulfonyl-2-chlorobenzoic acid.
What is the SMILES notation for 5-azidosulfonyl-2-chlorobenzoic acid?
The canonical SMILES for 5-azidosulfonyl-2-chlorobenzoic acid is [N-]=[N+]=NS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 5-azidosulfonyl-2-chlorobenzoic acid?
The InChIKey is OIPUSVMMOSOYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClN3O4S/c8-6-2-1-4(3-5(6)7(12)13)16(14,15)11-10-9/h1-3H,(H,12,13).
What are the key properties of 5-azidosulfonyl-2-chlorobenzoic acid?
5-azidosulfonyl-2-chlorobenzoic acid has a molecular weight of 261.65 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azidosulfonyl-2-chlorobenzoic acid is sourced from PubChem (CID 22157602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).