1-{[(2-methanesulfonylethoxy)carbonyl]oxy}-4-nitrobenzene

• ChemBase ID: 139204
• Molecular Formular: C10H11NO7S
• Molecular Mass: 289.26184
• Monoisotopic Mass: 289.0256227
• SMILES: CS(=O)(=O)CCOC(=O)Oc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=C(Oc1ccc(cc1)[N+](=O)[O-])OCCS(=O)(=O)C
• InChI: InChI=1S/C10H11NO7S/c1-19(15,16)7-6-17-10(12)18-9-4-2-8(3-5-9)11(13)14/h2-5H,6-7H2,1H3
• InChIKey: RRMVRASAASKOHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(2-methanesulfonylethoxy)carbonyl]oxy}-4-nitrobenzene
• IUPAC Traditional name: 1-{[(2-methanesulfonylethoxy)carbonyl]oxy}-4-nitrobenzene
• Synonyms: 2-(Methylsulfonyl)ethyl 4-nitrophenyl carbonate; 2-(甲磺酰)乙基 4-硝基苯基碳酸酯

Database IDs

• CAS Number: 53298-30-9
• EC Number: 258-464-7
• MDL Number: MFCD00014746
• Beilstein Number: 1890569
• PubChem SID: 24885896; 162233452
• PubChem CID: 104459

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.81947464
• LogD (pH = 7.4): 0.81947464
• Log P: 0.81947464
• Molar Refractivity: 64.2061 cm^3
• Polarizability: 25.429281 Å^3
• Polar Surface Area: 115.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-103 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (C)
• Empirical Formula (Hill Notation): C10H11NO7S

DETAILS

Sigma Aldrich - 69227

Other Notes
Reagent to introduce the MSOC-group, a versatile amino protective function with: extreme acid stability, high base lability and high polarity which enhances solubility in polar solvents.; MSOC resists hydrogenation but does not poison the catalyst1,2,3