3-chloro-4-methanesulfonylthiophene-2-carboxylic acid

• ChemBase ID: 88576
• Molecular Formular: C6H5ClO4S2
• Molecular Mass: 240.6845
• Monoisotopic Mass: 239.93177832
• SMILES: s1cc(S(=O)(=O)C)c(c1C(=O)O)Cl
• Canonical SMILES: OC(=O)c1scc(c1Cl)S(=O)(=O)C
• InChI: InChI=1S/C6H5ClO4S2/c1-13(10,11)3-2-12-5(4(3)7)6(8)9/h2H,1H3,(H,8,9)
• InChIKey: JHEWQNWRWAMWIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-methanesulfonylthiophene-2-carboxylic acid
• IUPAC Traditional name: 3-chloro-4-methanesulfonylthiophene-2-carboxylic acid
• Synonyms: 3-Chloro-4-(methylsulphonyl)thiophene-2-carboxylic acid; 3-chloro-4-(methylsulfonyl)thiophene-2-carboxylic acid

Database IDs

• CAS Number: 175201-86-2
• MDL Number: MFCD00067947
• PubChem SID: 162075502
• PubChem CID: 2735776

CALCULATED PROPERTIES

• Acid pKa: 3.2003899
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2888634
• LogD (pH = 7.4): -2.457311
• Log P: 0.98806334
• Molar Refractivity: 49.0125 cm^3
• Polarizability: 19.592476 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%