3-(2,2-dichlorocyclopropanecarbonyl)-1-(4-methylbenzenesulfonyl)-1H-pyrrole

• ChemBase ID: 79973
• Molecular Formular: C15H13Cl2NO3S
• Molecular Mass: 358.23962
• Monoisotopic Mass: 356.99931964
• SMILES: S(=O)(=O)(n1cc(C(=O)C2C(C2)(Cl)Cl)cc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)n1ccc(c1)C(=O)C1CC1(Cl)Cl
• InChI: InChI=1S/C15H13Cl2NO3S/c1-10-2-4-12(5-3-10)22(20,21)18-7-6-11(9-18)14(19)13-8-15(13,16)17/h2-7,9,13H,8H2,1H3
• InChIKey: NUFNCOOBPCPYGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2-dichlorocyclopropanecarbonyl)-1-(4-methylbenzenesulfonyl)-1H-pyrrole
• IUPAC Traditional name: 3-(2,2-dichlorocyclopropanecarbonyl)-1-(4-methylbenzenesulfonyl)pyrrole
• Synonyms: (2,2-dichlorocyclopropyl){1-[(4-methylphenyl)sulphonyl]-1H-pyrrol-3-yl}methanone

Database IDs

• MDL Number: MFCD00218859
• PubChem SID: 162044736
• PubChem CID: 2775679

CALCULATED PROPERTIES

• Acid pKa: 11.975248
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5716884
• LogD (pH = 7.4): 3.5716772
• Log P: 3.5716887
• Molar Refractivity: 86.8487 cm^3
• Polarizability: 33.966183 Å^3
• Polar Surface Area: 56.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true