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

• ChemBase ID: 22408
• Molecular Formular: C14H10INO2S
• Molecular Mass: 383.20417
• Monoisotopic Mass: 382.94769757
• SMILES: c1ccc2n(cc(c2c1)I)S(=O)(=O)c1ccccc1
• Canonical SMILES: Ic1cn(c2c1cccc2)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C14H10INO2S/c15-13-10-16(14-9-5-4-8-12(13)14)19(17,18)11-6-2-1-3-7-11/h1-10H
• InChIKey: GKYWOZYEMLEJFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-3-iodo-1H-indole
• IUPAC Traditional name: 1-(benzenesulfonyl)-3-iodoindole
• Synonyms: 3-Iodo-1-(phenylsulfonyl)indole; 3-Iodo-1-(phenylsulfonyl)-1H-indole; 1-Benzenesulfonyl-3-iodoindole; 3-Iodo-1-(phenylsulfonyl)indole; 3-碘-1-(苯磺酰)吲哚

Database IDs

• CAS Number: 80360-14-1
• MDL Number: MFCD09037474
• PubChem SID: 160985715
• PubChem CID: 10927077

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9303262
• LogD (pH = 7.4): 3.9303262
• Log P: 3.9303262
• Molar Refractivity: 83.5273 cm^3
• Polarizability: 34.268326 Å^3
• Polar Surface Area: 39.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-129°C

Safety Information

• Storage Warning: IRRITANT; Light Sensitive
• TSCA Listed: false; 否

Product Information

• Purity: 95%; 98%