(2R)-oxiran-2-ylmethyl 4-nitrobenzene-1-sulfonate

• ChemBase ID: 298136
• Molecular Formular: C9H9NO6S
• Molecular Mass: 259.23586
• Monoisotopic Mass: 259.01505801
• SMILES: c1cc(ccc1[N+](=O)[O-])S(=O)(=O)OC[C@H]1CO1
• Canonical SMILES: O=S(=O)(c1ccc(cc1)[N+](=O)[O-])OC[C@@H]1OC1
• InChI: InChI=1S/C9H9NO6S/c11-10(12)7-1-3-9(4-2-7)17(13,14)16-6-8-5-15-8/h1-4,8H,5-6H2/t8-/m1/s1
• InChIKey: CXYDYDCHYJXOEY-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-oxiran-2-ylmethyl 4-nitrobenzene-1-sulfonate
• IUPAC Traditional name: (2R)-oxiran-2-ylmethyl 4-nitrobenzenesulfonate
• Synonyms: (R)-(-)-4-Nitrobenzenesulfonic acid glycidyl ester; Glycidyl (R)-(-)-4-nitrobenzenesulfonate; (R)-(-)-4-硝基苯磺酸缩水甘油酯

Database IDs

• CAS Number: 123750-60-7
• MDL Number: MFCD08460169
• PubChem SID: 180683667
• PubChem CID: 14292098

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.313364
• LogD (pH = 7.4): 1.313364
• Log P: 1.313364
• Molar Refractivity: 56.228 cm^3
• Polarizability: 22.735277 Å^3
• Polar Surface Area: 99.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97+%