3-benzoyl-1-(4-methylbenzenesulfonyl)-1H-pyrrole

• ChemBase ID: 74670
• Molecular Formular: C18H15NO3S
• Molecular Mass: 325.3816
• Monoisotopic Mass: 325.07726435
• SMILES: n1(ccc(c1)C(=O)c1ccccc1)S(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)n1ccc(c1)C(=O)c1ccccc1
• InChI: InChI=1S/C18H15NO3S/c1-14-7-9-17(10-8-14)23(21,22)19-12-11-16(13-19)18(20)15-5-3-2-4-6-15/h2-13H,1H3
• InChIKey: WRDSTJINSJFSNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzoyl-1-(4-methylbenzenesulfonyl)-1H-pyrrole
• IUPAC Traditional name: 3-benzoyl-1-(4-methylbenzenesulfonyl)pyrrole
• Synonyms: 3-Benzoyl-1-tosylpyrrole; 3-Benzoyl-1-[(4-methylphenyl)sulphonyl]pyrrole 96%; 3-BENZOYL-1-TOSYLPYRROLE

Database IDs

• CAS Number: 139261-90-8
• MDL Number: MFCD03411960
• PubChem SID: 162039589
• PubChem CID: 2773233

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9552784
• LogD (pH = 7.4): 3.9552784
• Log P: 3.9552784
• Molar Refractivity: 89.4538 cm^3
• Polarizability: 35.165768 Å^3
• Polar Surface Area: 56.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-96°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 98%