4-(azidosulfonyl)benzoic acid

• ChemBase ID: 149274
• Molecular Formular: C7H5N3O4S
• Molecular Mass: 227.1973
• Monoisotopic Mass: 227.00007666
• SMILES: c1cc(ccc1C(=O)O)S(=O)(=O)N=[N+]=[N-]
• Canonical SMILES: OC(=O)c1ccc(cc1)S(=O)(=O)N=[N+]=[N-]
• InChI: InChI=1S/C7H5N3O4S/c8-9-10-15(13,14)6-3-1-5(2-4-6)7(11)12/h1-4H,(H,11,12)
• InChIKey: OWULJVXJAZBQLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(azidosulfonyl)benzoic acid
• IUPAC Traditional name: 4-(azidosulfonyl)benzoic acid
• Synonyms: 4-(Azidosulfonyl)benzoic acid; 4-Carboxybenzenesulfonazide; 4-(叠氮磺酰)苯甲酸; 4-羧基苯磺酰叠氮

Database IDs

• CAS Number: 17202-49-2
• MDL Number: MFCD00041753
• PubChem SID: 162243442; 24860776
• PubChem CID: 86999

CALCULATED PROPERTIES

• Acid pKa: 3.3979495
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3218362
• LogD (pH = 7.4): -2.6357346
• Log P: 0.8817441
• Molar Refractivity: 50.0292 cm^3
• Polarizability: 19.288628 Å^3
• Polar Surface Area: 100.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Linear Formula: HO2CC6H4SO2N3

DETAILS

Sigma Aldrich - 340138

Packaging
2.5 g in glass bottle
Application
Hydroazidation Catalyst for Facile Preparation of Organoazides
Reactant for: Synthesis of anti-inflammatory agents Azide amidation Reactions of thio acids with azides Chemoselective sodium borohydride reduction of azides in water Reagent for: Photo-Stevens rearrangement Cobalt-catalyzed synthesis of tertiary azides