methyl 4-methanesulfonylbenzoate

• ChemBase ID: 270618
• Molecular Formular: C9H10O4S
• Molecular Mass: 214.2383
• Monoisotopic Mass: 214.0299798
• SMILES: S(=O)(=O)(c1ccc(C(=O)OC)cc1)C
• Canonical SMILES: COC(=O)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C9H10O4S/c1-13-9(10)7-3-5-8(6-4-7)14(2,11)12/h3-6H,1-2H3
• InChIKey: GUGXKWUWYBKREL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methanesulfonylbenzoate
• IUPAC Traditional name: methyl 4-methanesulfonylbenzoate
• Synonyms: methyl 4-methanesulfonylbenzoate

Database IDs

• CAS Number: 22821-70-1
• MDL Number: MFCD00100037
• PubChem SID: 164326528
• PubChem CID: 6432253

CALCULATED PROPERTIES

• Acid pKa: 19.658632
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8170313
• LogD (pH = 7.4): 0.8170313
• Log P: 0.8170313
• Molar Refractivity: 52.0869 cm^3
• Polarizability: 20.784725 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 0.699

Product Information

• Purity: 95%; 98%