3-chloro-5-(methylsulfanyl)-4-(propane-2-sulfonyl)thiophene-2-carboxylic acid

• ChemBase ID: 82517
• Molecular Formular: C9H11ClO4S3
• Molecular Mass: 314.82924
• Monoisotopic Mass: 313.95079951
• SMILES: S(=O)(=O)(c1c(sc(c1Cl)C(=O)O)SC)C(C)C
• Canonical SMILES: CSc1sc(c(c1S(=O)(=O)C(C)C)Cl)C(=O)O
• InChI: InChI=1S/C9H11ClO4S3/c1-4(2)17(13,14)7-5(10)6(8(11)12)16-9(7)15-3/h4H,1-3H3,(H,11,12)
• InChIKey: ACBKUBNVJZHSGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-(methylsulfanyl)-4-(propane-2-sulfonyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-chloro-5-(methylsulfanyl)-4-(propane-2-sulfonyl)thiophene-2-carboxylic acid
• Synonyms: 3-chloro-4-(isopropylsulphonyl)-5-(methylthio)thiophene-2-carboxylic acid

Database IDs

• CAS Number: 175202-23-0
• MDL Number: MFCD00084959
• PubChem SID: 162069636
• PubChem CID: 2778680

CALCULATED PROPERTIES

• Acid pKa: 3.2114513
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.59350866
• LogD (pH = 7.4): -0.58336884
• Log P: 2.8600378
• Molar Refractivity: 69.9327 cm^3
• Polarizability: 28.073313 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true