6-methanesulfonyl-1H-indol-1-ol

• ChemBase ID: 10119
• Molecular Formular: C9H9NO3S
• Molecular Mass: 211.23766
• Monoisotopic Mass: 211.03031415
• SMILES: c1c(ccc2c1n(cc2)O)S(=O)(=O)C
• Canonical SMILES: On1ccc2c1cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C9H9NO3S/c1-14(12,13)8-3-2-7-4-5-10(11)9(7)6-8/h2-6,11H,1H3
• InChIKey: DSXUTUMPWBBNSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methanesulfonyl-1H-indol-1-ol
• IUPAC Traditional name: 6-methanesulfonylindol-1-ol
• Synonyms: 1-Hydroxy-6-(methylsulphonyl)-1H-indole; 1-Hydroxy-6-methylsulfonylindole; 6-(Methylsulfonyl)-1H-indol-1-ol

Database IDs

• CAS Number: 170492-47-4
• MDL Number: MFCD00216482
• PubChem SID: 160973426
• PubChem CID: 703538

CALCULATED PROPERTIES

• Acid pKa: 12.071881
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.24001119
• LogD (pH = 7.4): 0.2400021
• Log P: 0.2400113
• Molar Refractivity: 54.3234 cm^3
• Polarizability: 22.123865 Å^3
• Polar Surface Area: 59.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174-176°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%