3-(2-methylpropane-2-sulfonyl)thiophene-2-carboxylic acid

• ChemBase ID: 12528
• Molecular Formular: C9H12O4S2
• Molecular Mass: 248.31918
• Monoisotopic Mass: 248.01770086
• SMILES: c1c(c(sc1)C(=O)O)S(=O)(=O)C(C)(C)C
• Canonical SMILES: OC(=O)c1sccc1S(=O)(=O)C(C)(C)C
• InChI: InChI=1S/C9H12O4S2/c1-9(2,3)15(12,13)6-4-5-14-7(6)8(10)11/h4-5H,1-3H3,(H,10,11)
• InChIKey: NCTHNAUFIOOQAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylpropane-2-sulfonyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-(2-methylpropane-2-sulfonyl)thiophene-2-carboxylic acid
• Synonyms: 3-(2-Methyl-propane-2-sulfonyl)-thiophene-2-carboxylic acid

Database IDs

• CAS Number: 51285-58-6
• MDL Number: MFCD00506958
• PubChem SID: 160975835
• PubChem CID: 769986

CALCULATED PROPERTIES

• Acid pKa: 3.0798044
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.49477696
• LogD (pH = 7.4): -1.5697702
• Log P: 1.8945459
• Molar Refractivity: 57.7643 cm^3
• Polarizability: 22.999897 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false