5-(ethanesulfonyl)-2-methoxybenzoic acid

• ChemBase ID: 288605
• Molecular Formular: C10H12O5S
• Molecular Mass: 244.26428
• Monoisotopic Mass: 244.04054448
• SMILES: O=C(O)c1cc(S(=O)(=O)CC)ccc1OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)S(=O)(=O)CC
• InChI: InChI=1S/C10H12O5S/c1-3-16(13,14)7-4-5-9(15-2)8(6-7)10(11)12/h4-6H,3H2,1-2H3,(H,11,12)
• InChIKey: NBFYWQQYIJTQQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(ethanesulfonyl)-2-methoxybenzoic acid
• IUPAC Traditional name: 5-(ethanesulfonyl)-2-methoxybenzoic acid
• Synonyms: 5-(Ethylsulfonyl)-2-methoxybenzoic acid

Database IDs

• CAS Number: 4840-63-5
• MDL Number: MFCD01317546
• PubChem SID: 180674136
• PubChem CID: 78556

CALCULATED PROPERTIES

• Acid pKa: 3.401849
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2633427
• LogD (pH = 7.4): -2.5799844
• Log P: 0.82246315
• Molar Refractivity: 58.4466 cm^3
• Polarizability: 23.099522 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%