1-(4-chloro-3-nitrobenzenesulfonyl)-1,2,3,4-tetrahydroquinoline

• ChemBase ID: 66550
• Molecular Formular: C15H13ClN2O4S
• Molecular Mass: 352.79272
• Monoisotopic Mass: 352.02845559
• SMILES: N1(CCCc2ccccc12)S(=O)(=O)c1cc(c(cc1)Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Cl)S(=O)(=O)N1CCCc2c1cccc2
• InChI: InChI=1S/C15H13ClN2O4S/c16-13-8-7-12(10-15(13)18(19)20)23(21,22)17-9-3-5-11-4-1-2-6-14(11)17/h1-2,4,6-8,10H,3,5,9H2
• InChIKey: LEQSFEFOQFAWKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-3-nitrobenzenesulfonyl)-1,2,3,4-tetrahydroquinoline
• IUPAC Traditional name: 1-(4-chloro-3-nitrobenzenesulfonyl)-3,4-dihydro-2H-quinoline
• Synonyms: 1-(4-Chloro-3-nitrobenzenesulfonyl)-1,2,3,4-tetrahydroquinoline

Database IDs

• CAS Number: 847170-51-8
• MDL Number: MFCD08275686
• PubChem SID: 162103477
• PubChem CID: 7938498

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7130733
• LogD (pH = 7.4): 3.7130733
• Log P: 3.7130733
• Molar Refractivity: 86.8228 cm^3
• Polarizability: 33.83819 Å^3
• Polar Surface Area: 80.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%