ethyl 4-(chlorosulfonyl)benzoate

• ChemBase ID: 230991
• Molecular Formular: C9H9ClO4S
• Molecular Mass: 248.68336
• Monoisotopic Mass: 247.99100745
• SMILES: S(=O)(=O)(c1ccc(C(=O)OCC)cc1)Cl
• Canonical SMILES: CCOC(=O)c1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C9H9ClO4S/c1-2-14-9(11)7-3-5-8(6-4-7)15(10,12)13/h3-6H,2H2,1H3
• InChIKey: MRNJSMNKWNPSDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(chlorosulfonyl)benzoate
• IUPAC Traditional name: ethyl 4-(chlorosulfonyl)benzoate
• Synonyms: 4-Chlorosulfonyl-benzoic acid ethyl ester; ethyl 4-(chlorosulfonyl)benzoate

Database IDs

• CAS Number: 10486-51-8
• MDL Number: MFCD00121815
• PubChem SID: 164286901
• PubChem CID: 3667622

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2798338
• LogD (pH = 7.4): 2.2798338
• Log P: 2.2798338
• Molar Refractivity: 57.0261 cm^3
• Polarizability: 22.737139 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 0.668

Product Information

• Purity: 95%