2-ethyl-5-methanesulfonylbenzoic acid

• ChemBase ID: 244145
• Molecular Formular: C10H12O4S
• Molecular Mass: 228.26488
• Monoisotopic Mass: 228.04562986
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1C(=O)O)S(=O)(=O)C
• InChI: InChI=1S/C10H12O4S/c1-3-7-4-5-8(15(2,13)14)6-9(7)10(11)12/h4-6H,3H2,1-2H3,(H,11,12)
• InChIKey: IQYUYUBXOSBGDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-5-methanesulfonylbenzoic acid
• IUPAC Traditional name: 2-ethyl-5-methanesulfonylbenzoic acid
• Synonyms: 2-ethyl-5-methanesulfonylbenzoic acid

Database IDs

• MDL Number: MFCD22628455
• PubChem SID: 164300055
• PubChem CID: 71683193

CALCULATED PROPERTIES

• LogD (pH = 5.5): -0.4493156
• LogD (pH = 7.4): -1.9077138
• Log P: 1.4291273
• Molar Refractivity: 56.96 cm^3
• Polarizability: 22.297747 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.6175313
• H Acceptors: 4
• H Donor: 1

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 0.761

Product Information

• Purity: 95%