4-ethyl-3-methanesulfonylbenzoic acid

• ChemBase ID: 245279
• Molecular Formular: C10H12O4S
• Molecular Mass: 228.26488
• Monoisotopic Mass: 228.04562986
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1CC)C
• Canonical SMILES: CCc1ccc(cc1S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C10H12O4S/c1-3-7-4-5-8(10(11)12)6-9(7)15(2,13)14/h4-6H,3H2,1-2H3,(H,11,12)
• InChIKey: UZXZPWZXZMHXNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-3-methanesulfonylbenzoic acid
• IUPAC Traditional name: 4-ethyl-3-methanesulfonylbenzoic acid
• Synonyms: 4-ethyl-3-methanesulfonylbenzoic acid

Database IDs

• MDL Number: MFCD11639558
• PubChem SID: 164301189
• PubChem CID: 22597779

CALCULATED PROPERTIES

• Acid pKa: 3.9843583
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.095377386
• LogD (pH = 7.4): -1.7388455
• Log P: 1.4291273
• Molar Refractivity: 56.96 cm^3
• Polarizability: 22.298046 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 1.661

Product Information

• Purity: 95%