1-(benzenesulfonyl)-1H-indole-3-carbaldehyde

• ChemBase ID: 80511
• Molecular Formular: C15H11NO3S
• Molecular Mass: 285.31774
• Monoisotopic Mass: 285.04596422
• SMILES: S(=O)(=O)(n1cc(c2c1cccc2)C=O)c1ccccc1
• Canonical SMILES: O=Cc1cn(c2c1cccc2)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C15H11NO3S/c17-11-12-10-16(15-9-5-4-8-14(12)15)20(18,19)13-6-2-1-3-7-13/h1-11H
• InChIKey: ZLARITBCJILRBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 1-(benzenesulfonyl)indole-3-carbaldehyde
• Synonyms: 3-Formyl-1-(phenylsulphonyl)-1H-indole; 1-(Phenylsulphonyl)-1H-indole-3-carboxaldehyde; 1-(phenylsulfonyl)-1H-indole-3-carbaldehyde; 1-(Benzenesulfonyl)indole-3-carboxaldehyde; 1-(Phenylsulfonyl)-3-formylindole; NSC 628191; 1-(Phenylsulfonyl)-3-indolecarboxaldehyde; 1-(苯磺酰)-3-吲哚甲醛

Database IDs

• CAS Number: 80360-20-9
• MDL Number: MFCD02681985
• PubChem SID: 162067631; 24873888
• PubChem CID: 363334

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: 31.150162 Å^3
• Polar Surface Area: 56.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157-161 °C(lit.); 157-161°C

Safety Information

• Storage Warning: Harmful/Light Sensitive/Store under Argon/Keep Cold
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C15H11NO3S

DETAILS

Sigma Aldrich - 516414

Packaging
1 g in glass bottle
500 mg in glass bottle
Application
Reactant for:
• Peterson olefination1Reactant for preparation of:
• Antifungal agents2
• Potential topoisomerase II inhibitors3
• Anti-inflammatory, analgesic and anticonvulsant agents4
• Bacteriorhodopsin analogs5
• Antitumor agents6
• Antitubercular agents7
• Inhibitors of human dUTPase and UNG28
• Uracil DNA glycosylase inhibitor9
• Anti-HIV and anti-tumor β-carbolines10