2-phenylethyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 45316
• Molecular Formular: C15H16O3S
• Molecular Mass: 276.35074
• Monoisotopic Mass: 276.08201537
• SMILES: S(=O)(=O)(c1ccc(cc1)C)OCCc1ccccc1
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OCCc1ccccc1
• InChI: InChI=1S/C15H16O3S/c1-13-7-9-15(10-8-13)19(16,17)18-12-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3
• InChIKey: CVPPUZPZPFOFPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylethyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 2-phenylethyl 4-methylbenzenesulfonate
• Synonyms: 2-Phenylethyl 4-methylbenzenesulfonate

Database IDs

• MDL Number: MFCD00059322
• PubChem SID: 162050079
• PubChem CID: 20522

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.058669
• LogD (pH = 7.4): 4.058669
• Log P: 4.058669
• Molar Refractivity: 75.5716 cm^3
• Polarizability: 30.188671 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false