1-(4-methylbenzenesulfonyl)-4,6-dinitro-2,3-dihydro-1H-indole

• ChemBase ID: 76825
• Molecular Formular: C15H13N3O6S
• Molecular Mass: 363.34522
• Monoisotopic Mass: 363.05250615
• SMILES: S(=O)(=O)(N1c2c(c(cc(c2)[N+](=O)[O-])[N+](=O)[O-])CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N1CCc2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C15H13N3O6S/c1-10-2-4-12(5-3-10)25(23,24)16-7-6-13-14(16)8-11(17(19)20)9-15(13)18(21)22/h2-5,8-9H,6-7H2,1H3
• InChIKey: ICMUKAOBIWFYGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylbenzenesulfonyl)-4,6-dinitro-2,3-dihydro-1H-indole
• IUPAC Traditional name: 1-(4-methylbenzenesulfonyl)-4,6-dinitro-2,3-dihydroindole
• Synonyms: 4,6-Dinitro-1-[(4-methylphenyl)sulphonyl]indoline

Database IDs

• MDL Number: MFCD01572575
• PubChem SID: 162041727
• PubChem CID: 562842

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.1178653
• LogD (pH = 7.4): 3.1178653
• Log P: 3.1178653
• Molar Refractivity: 90.7871 cm^3
• Polarizability: 33.787827 Å^3
• Polar Surface Area: 129.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant