tetrabutylazanium sulfamate

• ChemBase ID: 152676
• Molecular Formular: C16H38N2O3S
• Molecular Mass: 338.54952
• Monoisotopic Mass: 338.26031409
• SMILES: CCCC[N+](CCCC)(CCCC)CCCC.NS(=O)(=O)[O-]
• Canonical SMILES: [O-]S(=O)(=O)N.CCCC[N+](CCCC)(CCCC)CCCC
• InChI: InChI=1S/C16H36N.H3NO3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-5(2,3)4/h5-16H2,1-4H3;(H3,1,2,3,4)/q+1;/p-1
• InChIKey: VHXHZSNUJQJUFZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrabutylazanium sulfamate
• IUPAC Traditional name: tetrabutylammonium sulfamate
• Synonyms: Tetrabutylammonium sulfamate; 四丁基氨基磺酸铵

Database IDs

• CAS Number: 88144-23-4
• MDL Number: MFCD00043319
• PubChem SID: 24888814; 162246819
• PubChem CID: 16218635

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.3234289
• LogD (pH = 7.4): 1.3234289
• Log P: 1.3234289
• Molar Refractivity: 91.3961 cm^3
• Polarizability: 31.734425 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0%
• Linear Formula: (CH3CH2CH2CH2)4N(NH2SO3)

DETAILS

Sigma Aldrich - 86898

Other Notes
This lipophilic sulfamate can be useful for many purposes, e.g. the synthesis of N-acyl sulfamates (amide N-sulfonates) from a carboxylic acid; used in the preparation of monobactams1
Packaging
25 g in glass bottle