1-[1-(4-methylbenzenesulfonyl)-1H-pyrrol-2-yl]ethan-1-one

• ChemBase ID: 74645
• Molecular Formular: C13H13NO3S
• Molecular Mass: 263.31222
• Monoisotopic Mass: 263.06161428
• SMILES: n1(cccc1C(=O)C)S(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)n1cccc1C(=O)C
• InChI: InChI=1S/C13H13NO3S/c1-10-5-7-12(8-6-10)18(16,17)14-9-3-4-13(14)11(2)15/h3-9H,1-2H3
• InChIKey: MYLYBCZMJRPTEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4-methylbenzenesulfonyl)-1H-pyrrol-2-yl]ethan-1-one
• IUPAC Traditional name: 1-[1-(4-methylbenzenesulfonyl)pyrrol-2-yl]ethanone
• Synonyms: 2-Acetyl-1-tosylpyrrole

Database IDs

• CAS Number: 129666-99-5
• MDL Number: MFCD00436532
• PubChem SID: 162039564
• PubChem CID: 2737785

CALCULATED PROPERTIES

• Acid pKa: 16.30279
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.973574
• LogD (pH = 7.4): 1.973574
• Log P: 1.973574
• Molar Refractivity: 69.1586 cm^3
• Polarizability: 27.266922 Å^3
• Polar Surface Area: 56.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%