5-Fluoro-7-(methylsulphonyl)-1H-indole-2-carboxylic acid

• Catalog: OFC849035876
• CAS: 849035-87-6
• Category: Fluorinated Indoles
• Synonyms: 2-Carboxy-5-fluoro-7-(methylsulphonyl)-1H-indole, 2-Carboxy-5-fluoro-1H-indol-7-yl methyl sulphone
• Purity: >95%
• MDL Number: MFCD04037958

• IUPAC Name: 5-fluoro-7-methylsulfonyl-1H-indole-2-carboxylic acid
• InChI: InChI=1S/C10H8FNO4S/c1-17(15,16)8-4-6(11)2-5-3-7(10(13)14)12-9(5)8/h2-4,12H,1H3,(H,13,14)
• InChI Key: WNCWFIMFLBFIRS-UHFFFAOYSA-N
• Isomeric SMILES: CS(=O)(=O)C1=C2C(=CC(=C1)F)C=C(N2)C(=O)O
• EC Number: 674-402-5

• Molecular Formula: C10H8FNO4S
• Molecular Weight: 257.24
• Melting Point: 270-272 °C

• XLogP3-AA: 1.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 257.01580707 g/mol
• Monoisotopic Mass: 257.01580707 g/mol
• Topological Polar Surface Area: 95.6Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 419