6-methanesulfonyl-1H-indole

• ChemBase ID: 12275
• Molecular Formular: C9H9NO2S
• Molecular Mass: 195.23826
• Monoisotopic Mass: 195.03539953
• SMILES: [nH]1ccc2ccc(cc12)S(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C9H9NO2S/c1-13(11,12)8-3-2-7-4-5-10-9(7)6-8/h2-6,10H,1H3
• InChIKey: CGPAQJHSHAIUQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methanesulfonyl-1H-indole
• IUPAC Traditional name: 6-methanesulfonyl-1H-indole
• Synonyms: 6-(Methylsulfonyl)-1H-indole; 6-(Methylsulphonyl)-1H-indole

Database IDs

• CAS Number: 467461-40-1
• MDL Number: MFCD04037939
• PubChem SID: 160975582
• PubChem CID: 2761067

CALCULATED PROPERTIES

• Acid pKa: 14.167466
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9123163
• LogD (pH = 7.4): 0.91231626
• Log P: 0.9123163
• Molar Refractivity: 51.1481 cm^3
• Polarizability: 21.513496 Å^3
• Polar Surface Area: 49.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147-151°C; 151°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 98%