1-(4-methylbenzenesulfonyl)-3-(naphthalene-1-carbonyl)-1H-pyrrole

• ChemBase ID: 178781
• Molecular Formular: C22H17NO3S
• Molecular Mass: 375.44028
• Monoisotopic Mass: 375.09291441
• SMILES: c12cccc(c1cccc2)C(=O)c1cn(cc1)S(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)n1ccc(c1)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C22H17NO3S/c1-16-9-11-19(12-10-16)27(25,26)23-14-13-18(15-23)22(24)21-8-4-6-17-5-2-3-7-20(17)21/h2-15H,1H3
• InChIKey: GIFKSZBCBSWUID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylbenzenesulfonyl)-3-(naphthalene-1-carbonyl)-1H-pyrrole
• IUPAC Traditional name: 1-(4-methylbenzenesulfonyl)-3-(naphthalene-1-carbonyl)pyrrole
• Synonyms: [1-[(4-Methylphenyl)sulfonyl]-1H-pyrrol-3-yl]-1-naphthalenyl-methanone; 1-[(4-Methylphenyl)sulfonyl]-3-(1-naphthalenylcarbonyl)-1H-pyrrole; 1-Tosyl-3-(1-naphthoyl)pyrrole

Database IDs

• CAS Number: 129667-10-3
• PubChem SID: 164234691
• PubChem CID: 71464266

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.944755
• LogD (pH = 7.4): 4.944755
• Log P: 4.944755
• Molar Refractivity: 105.904 cm^3
• Polarizability: 42.69906 Å^3
• Polar Surface Area: 56.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Dimethylformamide; Ethyl Acetate; Methanol
• Apperance: Brown Foam

DETAILS

Toronto Research Chemicals - T670250

Used in the preparation of 1-alkyl-3-(1-naphthoyl)pyrroles, a new class of cannabinoid.