1-(benzenesulfonyl)-1H-indole-2-carbaldehyde

• ChemBase ID: 80516
• Molecular Formular: C15H11NO3S
• Molecular Mass: 285.31774
• Monoisotopic Mass: 285.04596422
• SMILES: S(=O)(=O)(n1c(cc2ccccc12)C=O)c1ccccc1
• Canonical SMILES: O=Cc1cc2c(n1S(=O)(=O)c1ccccc1)cccc2
• InChI: InChI=1S/C15H11NO3S/c17-11-13-10-12-6-4-5-9-15(12)16(13)20(18,19)14-7-2-1-3-8-14/h1-11H
• InChIKey: NWVOBVXBWUGTTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-1H-indole-2-carbaldehyde
• IUPAC Traditional name: 1-(benzenesulfonyl)indole-2-carbaldehyde
• Synonyms: 1-(Phenylsulphonyl)-1H-indole-2-carboxaldehyde; 1-(phenylsulfonyl)-1H-indole-2-carbaldehyde

Database IDs

• CAS Number: 80360-23-2
• MDL Number: MFCD03086091
• PubChem SID: 162067636
• PubChem CID: 2776223

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6338854
• LogD (pH = 7.4): 2.6338854
• Log P: 2.6338854
• Molar Refractivity: 76.6263 cm^3
• Polarizability: 31.150826 Å^3
• Polar Surface Area: 56.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111-112°C

Safety Information

• Storage Warning: Irritant/Store under Argon

Product Information

• Purity: 97%