5-fluoro-7-methanesulfonyl-1H-indole-2-carboxylic acid

• ChemBase ID: 12290
• Molecular Formular: C10H8FNO4S
• Molecular Mass: 257.2382232
• Monoisotopic Mass: 257.01580696
• SMILES: [nH]1c(cc2cc(cc(c12)S(=O)(=O)C)F)C(=O)O
• Canonical SMILES: Fc1cc2cc([nH]c2c(c1)S(=O)(=O)C)C(=O)O
• 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)
• InChIKey: WNCWFIMFLBFIRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-7-methanesulfonyl-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 5-fluoro-7-methanesulfonyl-1H-indole-2-carboxylic acid
• Synonyms: 5-Fluoro-7-(methylsulfonyl)-1H-indole-2-carboxylic acid; 5-Fluoro-7-(methylsulphonyl)-1H-indole-2-carboxylic acid

Database IDs

• CAS Number: 849035-87-6
• MDL Number: MFCD04037958
• PubChem SID: 160975597
• PubChem CID: 2782729

CALCULATED PROPERTIES

• Acid pKa: 3.5636444
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2977805
• LogD (pH = 7.4): -2.7220273
• Log P: 0.63260233
• Molar Refractivity: 58.4982 cm^3
• Polarizability: 23.63071 Å^3
• Polar Surface Area: 87.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 270-272°C(dec); 270-272(dec.)°C

Safety Information

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