methyl 4-(methanesulfonylmethyl)benzoate

• ChemBase ID: 301997
• Molecular Formular: C10H12O4S
• Molecular Mass: 228.26488
• Monoisotopic Mass: 228.04562986
• SMILES: COC(=O)c1ccc(cc1)CS(=O)(=O)C
• Canonical SMILES: COC(=O)c1ccc(cc1)CS(=O)(=O)C
• InChI: InChI=1S/C10H12O4S/c1-14-10(11)9-5-3-8(4-6-9)7-15(2,12)13/h3-6H,7H2,1-2H3
• InChIKey: XCKJFFWCTKJUKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(methanesulfonylmethyl)benzoate
• IUPAC Traditional name: methyl 4-(methanesulfonylmethyl)benzoate
• Synonyms: Methyl 4-(methanesulfonylmethyl)benzoate; 4-(Methylsulfonylmethyl)benzoic acid methyl ester; Methyl 4-(methylsulfonylmethyl)benzoate; 4-(甲磺酰甲基)苯甲酸甲酯

Database IDs

• CAS Number: 160446-22-0
• MDL Number: MFCD00051693
• Beilstein Number: 7810971

CALCULATED PROPERTIES

• Acid pKa: 18.573713
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.57916754
• LogD (pH = 7.4): 0.57916754
• Log P: 0.57916754
• Molar Refractivity: 57.0879 cm^3
• Polarizability: 22.644716 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164-166°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%