2-phenoxyethyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 45315
• Molecular Formular: C15H16O4S
• Molecular Mass: 292.35014
• Monoisotopic Mass: 292.07692999
• SMILES: S(=O)(=O)(c1ccc(cc1)C)OCCOc1ccccc1
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OCCOc1ccccc1
• InChI: InChI=1S/C15H16O4S/c1-13-7-9-15(10-8-13)20(16,17)19-12-11-18-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3
• InChIKey: MSIGTXLXMVOOQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenoxyethyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 2-phenoxyethyl 4-methylbenzenesulfonate
• Synonyms: 2-Phenoxyethyl 4-methylbenzenesulfonate

Database IDs

• MDL Number: MFCD00088545
• PubChem SID: 162050078
• PubChem CID: 4173441

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6895843
• LogD (pH = 7.4): 3.6895843
• Log P: 3.6895843
• Molar Refractivity: 76.7562 cm^3
• Polarizability: 30.87408 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false