ethyl 3-[4-(chlorosulfonyl)phenyl]-2,2-dimethylpropanoate

• ChemBase ID: 168438
• Molecular Formular: C13H17ClO4S
• Molecular Mass: 304.78968
• Monoisotopic Mass: 304.0536077
• SMILES: c1cc(ccc1CC(C(=O)OCC)(C)C)S(=O)(=O)Cl
• Canonical SMILES: CCOC(=O)C(Cc1ccc(cc1)S(=O)(=O)Cl)(C)C
• InChI: InChI=1S/C13H17ClO4S/c1-4-18-12(15)13(2,3)9-10-5-7-11(8-6-10)19(14,16)17/h5-8H,4,9H2,1-3H3
• InChIKey: JELQKGCZSKGTBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[4-(chlorosulfonyl)phenyl]-2,2-dimethylpropanoate
• IUPAC Traditional name: ethyl 3-[4-(chlorosulfonyl)phenyl]-2,2-dimethylpropanoate
• Synonyms: 4-(Chlorosulfonyl)-α,α-dimethyl-benzenepropanoic Acid Ethyl Ester; Ethyl 2,2-Dimethyl-3-(4-chlorosulfonylphenyl)propionate

Database IDs

• CAS Number: 887355-04-6
• PubChem SID: 162262570
• PubChem CID: 5076081

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6035683
• LogD (pH = 7.4): 3.6035683
• Log P: 3.6035683
• Molar Refractivity: 74.754 cm^3
• Polarizability: 30.061064 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Ethyl Acetate; Methanol; THF
• Apperance: Dark Brown Oil

Safety Information

• Storage Condition: Refrigerator