1-[1-(4-methylbenzenesulfonyl)-1H-pyrrol-3-yl]ethan-1-one

• ChemBase ID: 74646
• Molecular Formular: C13H13NO3S
• Molecular Mass: 263.31222
• Monoisotopic Mass: 263.06161428
• SMILES: n1(cc(cc1)C(=O)C)S(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)n1ccc(c1)C(=O)C
• InChI: InChI=1S/C13H13NO3S/c1-10-3-5-13(6-4-10)18(16,17)14-8-7-12(9-14)11(2)15/h3-9H,1-2H3
• InChIKey: NDOSNRLQNYYVKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4-methylbenzenesulfonyl)-1H-pyrrol-3-yl]ethan-1-one
• IUPAC Traditional name: 1-[1-(4-methylbenzenesulfonyl)pyrrol-3-yl]ethanone
• Synonyms: 3-Acetyl-1-tosylpyrrole; 1-{1-[(4-methylbenzene)sulfonyl]-1H-pyrrol-3-yl}ethan-1-one; 1-{1-[(4-methylphenyl)sulfonyl]-1H-pyrrol-3-yl}ethanone

Database IDs

• CAS Number: 106058-85-9
• MDL Number: MFCD00143087
• PubChem SID: 162039565
• PubChem CID: 2737787

CALCULATED PROPERTIES

• Acid pKa: 15.757403
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.053573
• LogD (pH = 7.4): 2.053573
• Log P: 2.053573
• Molar Refractivity: 69.2811 cm^3
• Polarizability: 27.26644 Å^3
• Polar Surface Area: 56.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Partition Coefficient: 1.752
• Hydrophobicity(logP): 2.662

Product Information

• Purity: 95%; 95+%; 98%