methyl 4-nitrobenzene-1-sulfonate

• ChemBase ID: 103422
• Molecular Formular: C7H7NO5S
• Molecular Mass: 217.19918
• Monoisotopic Mass: 217.00449333
• SMILES: COS(=O)(=O)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: COS(=O)(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C7H7NO5S/c1-13-14(11,12)7-4-2-6(3-5-7)8(9)10/h2-5H,1H3
• InChIKey: RMNJNEUWTBBZPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-nitrobenzene-1-sulfonate
• IUPAC Traditional name: methyl p-nitrobenzenesulfonate
• Synonyms: Methyl 4-nitrobenzenesulfonate; Methyl p-nitrobenzenesulfonate; Methyl 4-nitrobenzenesulfonate; p-NITROBENZENESULFONIC ACID METHYL ESTER; 对硝基苯磺酸甲酯

Database IDs

• CAS Number: 6214-20-6
• EC Number: 228-282-2
• MDL Number: MFCD00007344
• Beilstein Number: 2277327
• PubChem SID: 24849896; 24886498; 162090451
• PubChem CID: 22582

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4720974
• LogD (pH = 7.4): 1.4720974
• Log P: 1.4720974
• Molar Refractivity: 48.4875 cm^3
• Polarizability: 19.043816 Å^3
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: acetone: soluble50 mg/mL, clear, slightly yellow
• Melting Point: 89-92 °C; 89-92 °C(lit.)

Safety Information

• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99%; ≥99.0% (GC); 99%
• Linear Formula: O2NC6H4SO3CH3

DETAILS

MP Biomedicals - 02151749

Purity: 99+%
Specific reagent for methylation of histidine (57) at the active site of α-chymotrysin.

Sigma Aldrich - 160954

Packaging
1, 10 g in glass bottle

Sigma Aldrich - 73045

Other Notes
A selective S-methylating agent for proteins and peptides1; Methylation of histidine-57 in α-chymotrypsin2,3