5-(2-methylpropane-2-sulfonyl)thiophene-2-carboxylic acid

• ChemBase ID: 13926
• Molecular Formular: C9H12O4S2
• Molecular Mass: 248.31918
• Monoisotopic Mass: 248.01770086
• SMILES: c1(S(=O)(=O)C(C)(C)C)sc(cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(s1)S(=O)(=O)C(C)(C)C
• InChI: InChI=1S/C9H12O4S2/c1-9(2,3)15(12,13)7-5-4-6(14-7)8(10)11/h4-5H,1-3H3,(H,10,11)
• InChIKey: ICNMIDYXOGQVOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methylpropane-2-sulfonyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(2-methylpropane-2-sulfonyl)thiophene-2-carboxylic acid
• Synonyms: 5-(2-Methyl-propane-2-sulfonyl)-thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD00506957
• PubChem SID: 160977233
• PubChem CID: 726430

CALCULATED PROPERTIES

• Acid pKa: 3.2559993
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.1639848
• LogD (pH = 7.4): -1.374513
• Log P: 2.0605419
• Molar Refractivity: 56.9242 cm^3
• Polarizability: 23.00484 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