methyl 5-(ethanesulfonyl)-2-methoxybenzoate

• ChemBase ID: 87827
• Molecular Formular: C11H14O5S
• Molecular Mass: 258.29086
• Monoisotopic Mass: 258.05619455
• SMILES: O(C)C(=O)c1c(ccc(c1)S(=O)(=O)CC)OC
• Canonical SMILES: COC(=O)c1cc(ccc1OC)S(=O)(=O)CC
• InChI: InChI=1S/C11H14O5S/c1-4-17(13,14)8-5-6-10(15-2)9(7-8)11(12)16-3/h5-7H,4H2,1-3H3
• InChIKey: UUARTHQJSZTOEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(ethanesulfonyl)-2-methoxybenzoate
• IUPAC Traditional name: methyl 5-(ethanesulfonyl)-2-methoxybenzoate
• Synonyms: Methyl 5-(ethylsulfonyl)-2-methoxybenzoate; METHYL 2-METHOXY-5-(ETHYLSULFONYL)BENZOATE; Methyl 5-(ethylsulphonyl)-2-methoxybenzoate

Database IDs

• CAS Number: 62140-67-4; 4840-63-5
• MDL Number: MFCD01317547
• PubChem SID: 162074867
• PubChem CID: 6454351

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1683573
• LogD (pH = 7.4): 1.1683573
• Log P: 1.1683573
• Molar Refractivity: 63.2157 cm^3
• Polarizability: 25.16332 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 98%