ethyl 7-fluoro-5-methanesulfonyl-1H-indole-2-carboxylate

• ChemBase ID: 93969
• Molecular Formular: C12H12FNO4S
• Molecular Mass: 285.2913832
• Monoisotopic Mass: 285.04710709
• SMILES: [nH]1c(cc2c1c(cc(c2)S(=O)(=O)C)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2c([nH]1)c(F)cc(c2)S(=O)(=O)C
• InChI: InChI=1S/C12H12FNO4S/c1-3-18-12(15)10-5-7-4-8(19(2,16)17)6-9(13)11(7)14-10/h4-6,14H,3H2,1-2H3
• InChIKey: KBJSJZNRAUFFSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-fluoro-5-methanesulfonyl-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 7-fluoro-5-methanesulfonyl-1H-indole-2-carboxylate
• Synonyms: Ethyl 7-fluoro-5-(methylsulphonyl)-1H-indole-2-carboxylate

Database IDs

• CAS Number: 849035-83-2
• MDL Number: MFCD04037954
• PubChem SID: 162080624
• PubChem CID: 2782728

CALCULATED PROPERTIES

• Acid pKa: 8.650229
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3350348
• LogD (pH = 7.4): 1.314537
• Log P: 1.3353044
• Molar Refractivity: 68.0159 cm^3
• Polarizability: 27.519167 Å^3
• Polar Surface Area: 76.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193-195°C

Safety Information

• Storage Warning: Irritant