1-(benzenesulfonyl)-5-nitro-2,3-dihydro-1H-indole

• ChemBase ID: 101598
• Molecular Formular: C14H12N2O4S
• Molecular Mass: 304.32108
• Monoisotopic Mass: 304.05177787
• SMILES: S(=O)(=O)(N1c2c(cc([N+](=O)[O-])cc2)CC1)c1ccccc1
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C14H12N2O4S/c17-16(18)12-6-7-14-11(10-12)8-9-15(14)21(19,20)13-4-2-1-3-5-13/h1-7,10H,8-9H2
• InChIKey: UIFNZZAMKWBTFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-5-nitro-2,3-dihydro-1H-indole
• IUPAC Traditional name: 1-(benzenesulfonyl)-5-nitro-2,3-dihydroindole
• Synonyms: 5-nitro-1-(phenylsulfonyl)indoline

Database IDs

• CAS Number: 519056-50-9
• MDL Number: MFCD03643981
• PubChem SID: 162088844
• PubChem CID: 2815853

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.66446
• LogD (pH = 7.4): 2.66446
• Log P: 2.66446
• Molar Refractivity: 78.4212 cm^3
• Polarizability: 30.043722 Å^3
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%