ethyl 2-[4-(chlorosulfonyl)-2-methylphenoxy]acetate

• ChemBase ID: 168664
• Molecular Formular: C11H13ClO5S
• Molecular Mass: 292.73592
• Monoisotopic Mass: 292.0172222
• SMILES: c1(c(ccc(c1)S(=O)(=O)Cl)OCC(=O)OCC)C
• Canonical SMILES: CCOC(=O)COc1ccc(cc1C)S(=O)(=O)Cl
• InChI: InChI=1S/C11H13ClO5S/c1-3-16-11(13)7-17-10-5-4-9(6-8(10)2)18(12,14)15/h4-6H,3,7H2,1-2H3
• InChIKey: BXENIYIGPPXPNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[4-(chlorosulfonyl)-2-methylphenoxy]acetate
• IUPAC Traditional name: ethyl 2-[4-(chlorosulfonyl)-2-methylphenoxy]acetate
• Synonyms: 2-[4-(Chlorosulfonyl)-2-methylphenoxy]acetic Acid Ethyl Ester; [[4-(Chlorosulfonyl)-o-tolyl]oxy]acetic Acid Ethyl Ester; Ethyl 2-[4-(Chlorosulfonyl)-2-methylphenoxy]acetate; Ethyl [2-Methyl-3-(chlorosulfonyl)phenoxy]acetate

Database IDs

• CAS Number: 91427-62-2
• PubChem SID: 162262796
• PubChem CID: 11415129

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2559843
• LogD (pH = 7.4): 2.2559843
• Log P: 2.2559843
• Molar Refractivity: 67.3589 cm^3
• Polarizability: 27.06935 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Slightly Pink Solid
• Melting Point: 79-81°C

Safety Information

• Storage Condition: Refrigerator