amino 2,4,6-trimethylbenzene-1-sulfonate

• ChemBase ID: 135706
• Molecular Formular: C9H13NO3S
• Molecular Mass: 215.26942
• Monoisotopic Mass: 215.06161428
• SMILES: Cc1cc(c(c(c1)C)S(=O)(=O)ON)C
• Canonical SMILES: NOS(=O)(=O)c1c(C)cc(cc1C)C
• InChI: InChI=1S/C9H13NO3S/c1-6-4-7(2)9(8(3)5-6)14(11,12)13-10/h4-5H,10H2,1-3H3
• InChIKey: CHKQALUEEULCPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: amino 2,4,6-trimethylbenzene-1-sulfonate
• IUPAC Traditional name: amino 2,4,6-trimethylbenzenesulfonate
• Synonyms: MSH; O-(Mesitylenesulfonyl)hydroxylamine; O-(2,4,6-Trimethylbenzenesulfonyl)hydroxylamine; O-(Mesitylsulfonyl)hydroxylamine; O-2,4,6-三甲基苯磺酰羟胺; 2-[(氨基氧基)磺酰]-1,3,5-三甲基苯

Database IDs

• CAS Number: 36016-40-7
• MDL Number: MFCD08275028
• PubChem SID: 162229979
• PubChem CID: 11830845

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5521991
• LogD (pH = 7.4): 2.5522254
• Log P: 2.5522256
• Molar Refractivity: 55.8738 cm^3
• Polarizability: 21.996277 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥90%; 98%
• Empirical Formula (Hill Notation): C9H13NO3S

DETAILS

Sigma Aldrich - 671010

Citation
Aminating Reagent1