4-(methanesulfonylmethyl)-5-methylthiophene-2-carboxylic acid

• ChemBase ID: 238411
• Molecular Formular: C8H10O4S2
• Molecular Mass: 234.2926
• Monoisotopic Mass: 234.0020508
• SMILES: c1(cc(sc1C)C(=O)O)CS(=O)(=O)C
• Canonical SMILES: Cc1sc(cc1CS(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C8H10O4S2/c1-5-6(4-14(2,11)12)3-7(13-5)8(9)10/h3H,4H2,1-2H3,(H,9,10)
• InChIKey: QQXAMBWDNXSHOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methanesulfonylmethyl)-5-methylthiophene-2-carboxylic acid
• IUPAC Traditional name: 4-(methanesulfonylmethyl)-5-methylthiophene-2-carboxylic acid
• Synonyms: 4-(methanesulfonylmethyl)-5-methylthiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD22375386
• PubChem SID: 164294321
• PubChem CID: 71756165

CALCULATED PROPERTIES

• Acid pKa: 3.3686275
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.325527
• LogD (pH = 7.4): -2.6186182
• Log P: 0.7920157
• Molar Refractivity: 54.265 cm^3
• Polarizability: 21.116695 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 235°C
• Hydrophobicity(logP): 0.226

Product Information

• Purity: 95%