4-methanesulfonylthiophene-2-carboxylic acid

• ChemBase ID: 245669
• Molecular Formular: C6H6O4S2
• Molecular Mass: 206.23944
• Monoisotopic Mass: 205.97075067
• SMILES: c1(S(=O)(=O)C)cc(sc1)C(=O)O
• Canonical SMILES: OC(=O)c1scc(c1)S(=O)(=O)C
• InChI: InChI=1S/C6H6O4S2/c1-12(9,10)4-2-5(6(7)8)11-3-4/h2-3H,1H3,(H,7,8)
• InChIKey: YCQZXJWBSJMXJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonylthiophene-2-carboxylic acid
• IUPAC Traditional name: 4-methanesulfonylthiophene-2-carboxylic acid
• Synonyms: 4-methanesulfonylthiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD23144118
• PubChem SID: 164301579
• PubChem CID: 15007389

CALCULATED PROPERTIES

• Acid pKa: 3.3044748
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.794589
• LogD (pH = 7.4): -3.0411305
• Log P: 0.38401863
• Molar Refractivity: 44.2077 cm^3
• Polarizability: 17.563726 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.372

Product Information

• Purity: 95%