(2S)-oxiran-2-ylmethyl 3-nitrobenzene-1-sulfonate

• ChemBase ID: 134435
• Molecular Formular: C9H9NO6S
• Molecular Mass: 259.23586
• Monoisotopic Mass: 259.01505801
• SMILES: c1cc(cc(c1)S(=O)(=O)OC[C@@H]1CO1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)S(=O)(=O)OC[C@@H]1CO1
• InChI: InChI=1S/C9H9NO6S/c11-10(12)7-2-1-3-9(4-7)17(13,14)16-6-8-5-15-8/h1-4,8H,5-6H2/t8-/m0/s1
• InChIKey: AIHIHVZYAAMDPM-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-oxiran-2-ylmethyl 3-nitrobenzene-1-sulfonate
• IUPAC Traditional name: (2S)-oxiran-2-ylmethyl 3-nitrobenzenesulfonate
• Synonyms: (S)-(+)-Oxirane-2-methanol 3-nitrobenzenesulfonate; (S)-(+)-Glycidyl 3-nitrobenzenesulfonate; (S)-Oxiran-2-ylmethyl 3-nitrobenzenesulfonate; (S)-(+)-Glycidyl 3-nitrobenzenesulfonate; (2S)-(+)-Glycidyl 3-nitrobenzenesulfonate; (2S)-(+)-Glycidyl 3-Nitrobenzenesulfonate; (S)-Glycidol 3-Nitrobenzenesulfonate; 3-Nitro-benzenesulfonic Acid Oxiranylmethyl Ester; (2S)-Oxiranylmethyl 3-Nitrobenzenesulfonate; (S)-(+)-Gycidyl 3-Nitrobenzenesulfonate; (S)-(+)-Glycidyl Nosylate; (S)-(+)-环氧乙烷-2-甲醇·3-硝基苯磺酸酯; (S)-缩水甘油基-3-硝基苯磺酸酯; (2S)-(+)-间硝基苯磺酸缩水甘油酯; (S)-缩水甘油基-3-硝基苯磺酸酯

Database IDs

• CAS Number: 115314-14-2
• MDL Number: MFCD00064582
• Beilstein Number: 4704456
• PubChem SID: 162228711; 24873325
• PubChem CID: 146490

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: 22.734867 Å^3
• Polar Surface Area: 99.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 63-66 °C; 64-66 °C(lit.); 64-66°C
• Optical Rotation: [α]20/D +21.5±1°, c = 2% in chloroform; [α]20/D +22°, c = 2 in chloroform; [α]26/D +22°, c = 2 in chloroform

Safety Information

• Storage Condition: -20°C Freezer
• RTECS: DB7192010
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 5-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (GC); 95+%; 97%; 99%
• Empirical Formula (Hill Notation): C9H9NO6S

DETAILS

Sigma Aldrich - 540137

Legal Information
Manufactured under license by Rhodia Pharma Solutions, using Jacobsen HKR technology