(oxiran-2-yl)methyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 799213
• Molecular Formular: C10H12O4S
• Molecular Mass: 228.26488
• Monoisotopic Mass: 228.04562986
• SMILES: Cc1ccc(cc1)S(=O)(=O)OCC1OC1
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OCC1OC1
• InChI: InChI=1S/C10H12O4S/c1-8-2-4-10(5-3-8)15(11,12)14-7-9-6-13-9/h2-5,9H,6-7H2,1H3
• InChIKey: NOQXXYIGRPAZJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (oxiran-2-yl)methyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: oxiran-2-ylmethyl 4-methylbenzenesulfonate
• Synonyms: Toluene-4-sulfonic acid oxiranylmethyl ester

Database IDs

• CAS Number: 6746-81-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8868012
• LogD (pH = 7.4): 1.8868012
• Log P: 1.8868012
• Molar Refractivity: 54.9487 cm^3
• Polarizability: 22.457752 Å^3
• Polar Surface Area: 55.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%