2-ethoxyethyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 45311
• Molecular Formular: C11H16O4S
• Molecular Mass: 244.30734
• Monoisotopic Mass: 244.07692999
• SMILES: S(=O)(=O)(c1ccc(cc1)C)OCCOCC
• Canonical SMILES: CCOCCOS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C11H16O4S/c1-3-14-8-9-15-16(12,13)11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3
• InChIKey: HXXNTEDKEYTYPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxyethyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 2-ethoxyethyl 4-methylbenzenesulfonate
• Synonyms: 2-Ethoxyethyl 4-methylbenzenesulfonate

Database IDs

• MDL Number: MFCD00088078
• PubChem SID: 162050074
• PubChem CID: 4125390

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3553672
• LogD (pH = 7.4): 2.3553672
• Log P: 2.3553672
• Molar Refractivity: 61.9961 cm^3
• Polarizability: 25.003464 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