propan-2-yl 4-methylbenzene-1-sulfonate

• ChemBase ID: 92335
• Molecular Formular: C10H14O3S
• Molecular Mass: 214.28136
• Monoisotopic Mass: 214.06636531
• SMILES: S(=O)(=O)(c1ccc(cc1)C)OC(C)C
• Canonical SMILES: CC(OS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C10H14O3S/c1-8(2)13-14(11,12)10-6-4-9(3)5-7-10/h4-8H,1-3H3
• InChIKey: SDQCGKJCBWXRMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: isopropyl 4-methylbenzenesulfonate
• Synonyms: Isopropyl 4-methylbenzenesulphonate; Prop-2-yl 4-methylbenzenesulphonate; Isopropyl toluene-4-sulphonate; Isopropyl 4-methylbenzenesulfonate; 2-Propyl tosylate; 4-Methylbenzenesulfonic Acid 1-Methylethyl Ester; Isopropyl p-Methylbenzenesulfonate; Isopropyl p-Toluenesulfonate; Toluene-4-sulfonic Acid; Isopropyl Ester; Isopropyl p-Tosylate

Database IDs

• CAS Number: 2307-69-9
• MDL Number: MFCD00968877
• PubChem SID: 162079033
• PubChem CID: 598985

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8189175
• LogD (pH = 7.4): 2.8189175
• Log P: 2.8189175
• Molar Refractivity: 55.3714 cm^3
• Polarizability: 22.449278 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 20°C
• Flash Point: >110°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 98%

DETAILS

Toronto Research Chemicals - I873800

Isopropyl p-Tosylate is a sulfonic acid ester, a potentialy alkylating agent. Studies suggest Isopropyl p-Tosylate may exert genotoxic effects in bacterial and mammalian cell systems.

REFERENCES

• Glowienke, S. et al.: Mutat. Res. Gen. Toxicol. Environ. Mutagen., 581, 23 (2005)
• Sobol, Z. et al.: Mutat. Res. Gen. Toxicol. Environ. Mutagen., 633, 80 (2005)