2-methylpropyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 295578
• Molecular Formular: C11H16O3S
• Molecular Mass: 228.30794
• Monoisotopic Mass: 228.08201537
• SMILES: c1(ccc(cc1)S(=O)(=O)OCC(C)C)C
• Canonical SMILES: CC(COS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C11H16O3S/c1-9(2)8-14-15(12,13)11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3
• InChIKey: QIMRPGAQCKHRKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 2-methylpropyl 4-methylbenzenesulfonate
• Synonyms: p-Toluenesulfonic acid isobutyl ester; Isobutyl p-toluenesulfonate; 对甲苯磺酸异丁酯

Database IDs

• CAS Number: 4873-56-7
• MDL Number: MFCD00026478
• PubChem SID: 180681109
• PubChem CID: 310590

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2898378
• LogD (pH = 7.4): 3.2898378
• Log P: 3.2898378
• Molar Refractivity: 59.9482 cm^3
• Polarizability: 24.286253 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.5025

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%