N-[(tert-butyldimethylsilyl)oxy]-4-methylbenzene-1-sulfonamide

• ChemBase ID: 141853
• Molecular Formular: C13H23NO3SSi
• Molecular Mass: 301.47712
• Monoisotopic Mass: 301.11679113
• SMILES: Cc1ccc(cc1)S(=O)(=O)NO[Si](C)(C)C(C)(C)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)NO[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C13H23NO3SSi/c1-11-7-9-12(10-8-11)18(15,16)14-17-19(5,6)13(2,3)4/h7-10,14H,1-6H3
• InChIKey: XWGSCRBSSWZLBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(tert-butyldimethylsilyl)oxy]-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: N-[(tert-butyldimethylsilyl)oxy]-4-methylbenzenesulfonamide
• Synonyms: TsNHOTBDMS; TsNHOTBS; O-(tert-Butyldimethylsilyl)-N-(toluenesulfonyl)hydroxylamine; O-TBS-N-tosylhydroxylamine; O-(tert-Butyldimethylsilyl)-N-tosylhydroxylamine; O-(叔丁基二甲基硅基)-N-甲苯磺酰基羟胺; O-(叔丁基二甲基硅基)-N-(甲苯磺酰基)羟胺; O-TBS-N-甲苯磺酰基羟胺

Database IDs

• CAS Number: 1028432-04-3
• MDL Number: MFCD11976059
• PubChem SID: 162236087
• PubChem CID: 24899640

CALCULATED PROPERTIES

• Acid pKa: 9.947506
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8507638
• LogD (pH = 7.4): 3.8557217
• Log P: 3.8507
• Molar Refractivity: 74.8698 cm^3
• Polarizability: 32.04906 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-96 °C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3259
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3259 8/PG 2

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H23NO3SSi

DETAILS

Sigma Aldrich - 705144

Packaging
1 g in glass bottle