methyl 5-methanesulfonyl-2-methoxybenzoate

• ChemBase ID: 87826
• Molecular Formular: C10H12O5S
• Molecular Mass: 244.26428
• Monoisotopic Mass: 244.04054448
• SMILES: O(C(=O)c1c(ccc(c1)S(=O)(=O)C)OC)C
• Canonical SMILES: COC(=O)c1cc(ccc1OC)S(=O)(=O)C
• InChI: InChI=1S/C10H12O5S/c1-14-9-5-4-7(16(3,12)13)6-8(9)10(11)15-2/h4-6H,1-3H3
• InChIKey: DSRPTFIZJVCPPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-methanesulfonyl-2-methoxybenzoate
• IUPAC Traditional name: methyl 5-methanesulfonyl-2-methoxybenzoate
• Synonyms: Methyl 2-methoxy-5-(methylsulphonyl)benzoate; Methyl 2-methoxy-5-(methylsulfonyl)benzoate

Database IDs

• CAS Number: 63484-12-8
• MDL Number: MFCD01317545
• PubChem SID: 162074866
• PubChem CID: 6454622

CALCULATED PROPERTIES

• Acid pKa: 19.706858
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.65936005
• LogD (pH = 7.4): 0.65936005
• Log P: 0.65936005
• Molar Refractivity: 58.5501 cm^3
• Polarizability: 23.33796 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 98%