2-methoxyethyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 45312
• Molecular Formular: C10H14O4S
• Molecular Mass: 230.28076
• Monoisotopic Mass: 230.06127993
• SMILES: S(=O)(=O)(c1ccc(cc1)C)OCCOC
• Canonical SMILES: COCCOS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C10H14O4S/c1-9-3-5-10(6-4-9)15(11,12)14-8-7-13-2/h3-6H,7-8H2,1-2H3
• InChIKey: TZXJJSAQSRHKCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxyethyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 2-methoxyethyl 4-methylbenzenesulfonate
• Synonyms: 2-Methoxyethyl 4-methylbenzenesulfonate

Database IDs

• MDL Number: MFCD00025910
• PubChem SID: 162050075
• PubChem CID: 86977

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9985591
• LogD (pH = 7.4): 1.9985591
• Log P: 1.9985591
• Molar Refractivity: 57.2475 cm^3
• Polarizability: 23.171417 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false