4-dodecylbenzene-1-sulfonyl azide

• ChemBase ID: 143447
• Molecular Formular: C18H29N3O2S
• Molecular Mass: 351.50676
• Monoisotopic Mass: 351.19804818
• SMILES: CCCCCCCCCCCCc1ccc(cc1)S(=O)(=O)N=[N+]=[N-]
• Canonical SMILES: CCCCCCCCCCCCc1ccc(cc1)S(=O)(=O)N=[N+]=[N-]
• InChI: InChI=1S/C18H29N3O2S/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)24(22,23)21-20-19/h13-16H,2-12H2,1H3
• InChIKey: DYEGEQTYEIHCSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-dodecylbenzene-1-sulfonyl azide
• IUPAC Traditional name: 4-dodecylbenzenesulfonyl azide
• Synonyms: 4-Dodecylbenzenesulfonyl azide; 4-十二烷基苯磺酰叠氮

Database IDs

• CAS Number: 79791-38-1
• MDL Number: MFCD00274161
• PubChem SID: 162237666
• PubChem CID: 10915143

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.513792
• LogD (pH = 7.4): 6.513792
• Log P: 6.627838
• Molar Refractivity: 98.4252 cm^3
• Polarizability: 38.73464 Å^3
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.051 g/mL at 25 °C
• Refractive Index: n20/D 1.510

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H332-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Empirical Formula (Hill Notation): C18H29N3O2S

DETAILS

Sigma Aldrich - 722154

Packaging
25, 100 g in glass bottle
Application
Reactant or reagent for synthesis of:
• Positron emission tomography ligand for imaging metabotropic glutamate receptor type 11
• Stitching agent for introduction of aziridines into functionalized organic molecules2
• Parenteral cephalosporins3Reagent for:
• Intermolecular metal-catalyzed carbenoid cyclopropanations4
• Solid-phase synthesis of indolecarboxylates using palladium catalyzed reactions5
• Solid-phase rhodium carbenoid N-H insertion reactions6