1-(benzenesulfonyl)-4-chloro-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 54566
• Molecular Formular: C14H8ClF3N2O2S
• Molecular Mass: 360.7387296
• Monoisotopic Mass: 359.99471085
• SMILES: c1(cnc2c(c1Cl)ccn2S(=O)(=O)c1ccccc1)C(F)(F)F
• Canonical SMILES: Clc1c2ccn(c2ncc1C(F)(F)F)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C14H8ClF3N2O2S/c15-12-10-6-7-20(13(10)19-8-11(12)14(16,17)18)23(21,22)9-4-2-1-3-5-9/h1-8H
• InChIKey: FDWUFDIEKNWJQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-4-chloro-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 1-(benzenesulfonyl)-4-chloro-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine
• Synonyms: 4-Chloro-1-(phenylsulfonyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine; 4-Chloro-1-(phenylsulfonyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine

Database IDs

• CAS Number: 1196507-57-9
• MDL Number: MFCD15529389
• PubChem SID: 162059329
• PubChem CID: 50989366

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6330645
• LogD (pH = 7.4): 3.6330645
• Log P: 3.6330645
• Molar Refractivity: 78.739 cm^3
• Polarizability: 30.808626 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C14H8ClF3N2O2S

DETAILS

Sigma Aldrich - ADE001118

Other Notes
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