methyl 4-(chlorosulfonyl)-3-methylbenzoate

• ChemBase ID: 266298
• Molecular Formular: C9H9ClO4S
• Molecular Mass: 248.68336
• Monoisotopic Mass: 247.99100745
• SMILES: S(=O)(=O)(c1c(cc(C(=O)OC)cc1)C)Cl
• Canonical SMILES: COC(=O)c1ccc(c(c1)C)S(=O)(=O)Cl
• InChI: InChI=1S/C9H9ClO4S/c1-6-5-7(9(11)14-2)3-4-8(6)15(10,12)13/h3-5H,1-2H3
• InChIKey: GESFZPOWQXMAKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(chlorosulfonyl)-3-methylbenzoate
• IUPAC Traditional name: methyl 4-(chlorosulfonyl)-3-methylbenzoate
• Synonyms: methyl 4-(chlorosulfonyl)-3-methylbenzoate

Database IDs

• MDL Number: MFCD11650668
• PubChem SID: 164322208
• PubChem CID: 18629022

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4364471
• LogD (pH = 7.4): 2.4364471
• Log P: 2.4364471
• Molar Refractivity: 57.3187 cm^3
• Polarizability: 22.667452 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51 - 53°C
• Hydrophobicity(logP): 0.638

Product Information

• Purity: 95%