1-(benzenesulfonyl)-1H-indole-5-carbaldehyde

• ChemBase ID: 71252
• Molecular Formular: C15H11NO3S
• Molecular Mass: 285.31774
• Monoisotopic Mass: 285.04596422
• SMILES: S(=O)(=O)(n1c2c(cc1)cc(C=O)cc2)c1ccccc1
• Canonical SMILES: O=Cc1ccc2c(c1)ccn2S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C15H11NO3S/c17-11-12-6-7-15-13(10-12)8-9-16(15)20(18,19)14-4-2-1-3-5-14/h1-11H
• InChIKey: LQORWTDKWNXPCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-1H-indole-5-carbaldehyde
• IUPAC Traditional name: 1-(benzenesulfonyl)indole-5-carbaldehyde
• Synonyms: 1-(Benzenesulfonyl)-1H-indole-5-carbaldehyde

Database IDs

• CAS Number: 671215-62-6
• MDL Number: MFCD03840605
• PubChem SID: 162036842
• PubChem CID: 17750387

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.713884
• LogD (pH = 7.4): 2.713884
• Log P: 2.713884
• Molar Refractivity: 76.7488 cm^3
• Polarizability: 31.143978 Å^3
• Polar Surface Area: 56.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 117 °C; 116-117°C

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: >97%; 97%