5-methanesulfonylthiophene-2-carboxylic acid

• ChemBase ID: 86090
• Molecular Formular: C6H6O4S2
• Molecular Mass: 206.23944
• Monoisotopic Mass: 205.97075067
• SMILES: S(=O)(=O)(c1ccc(s1)C(=O)O)C
• Canonical SMILES: OC(=O)c1ccc(s1)S(=O)(=O)C
• InChI: InChI=1S/C6H6O4S2/c1-12(9,10)5-3-2-4(11-5)6(7)8/h2-3H,1H3,(H,7,8)
• InChIKey: SLWRTVINHWIGTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methanesulfonylthiophene-2-carboxylic acid
• IUPAC Traditional name: 5-methanesulfonylthiophene-2-carboxylic acid
• Synonyms: 5-(Methylsulphonyl)thiophene-2-carboxylic acid; 5-(methylsulfonyl)thiophene-2-carboxylic acid

Database IDs

• CAS Number: 60166-86-1
• MDL Number: MFCD00173745
• PubChem SID: 162073206
• PubChem CID: 2740497

CALCULATED PROPERTIES

• Acid pKa: 3.257642
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6729594
• LogD (pH = 7.4): -2.884719
• Log P: 0.5500146
• Molar Refractivity: 43.3676 cm^3
• Polarizability: 17.569149 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%