1-(4-methylbenzenesulfonyl)-1H-indole

• ChemBase ID: 116498
• Molecular Formular: C15H13NO2S
• Molecular Mass: 271.33422
• Monoisotopic Mass: 271.06669966
• SMILES: S(=O)(=O)(n1ccc2c1cccc2)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)n1ccc2c1cccc2
• InChI: InChI=1S/C15H13NO2S/c1-12-6-8-14(9-7-12)19(17,18)16-11-10-13-4-2-3-5-15(13)16/h2-11H,1H3
• InChIKey: JNRRPYFLDADLJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylbenzenesulfonyl)-1H-indole
• IUPAC Traditional name: 1-(4-methylbenzenesulfonyl)indole
• Synonyms: 1-[(4-Methylphenyl)sulfonyl]-1H-indole; N-Tosylindole; 1-(p-Toluenesulfonyl)indole; N-(对甲苯磺酰)吲哚

Database IDs

• CAS Number: 31271-90-6
• MDL Number: MFCD01165032
• PubChem SID: 162101213
• PubChem CID: 10956616

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5148032
• LogD (pH = 7.4): 3.5148032
• Log P: 3.5148032
• Molar Refractivity: 75.206 cm^3
• Polarizability: 31.033138 Å^3
• Polar Surface Area: 39.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-86°C
• Partition Coefficient: 3.334

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%; 95+%