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

• ChemBase ID: 12289
• Molecular Formular: C12H12FNO4S
• Molecular Mass: 285.2913832
• Monoisotopic Mass: 285.04710709
• SMILES: [nH]1c(cc2cc(cc(c12)S(=O)(=O)C)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2c([nH]1)c(cc(c2)F)S(=O)(=O)C
• InChI: InChI=1S/C12H12FNO4S/c1-3-18-12(15)9-5-7-4-8(13)6-10(11(7)14-9)19(2,16)17/h4-6,14H,3H2,1-2H3
• InChIKey: BPJOSZUWFHFTFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 849035-86-5
• MDL Number: MFCD04037957
• PubChem SID: 160975596
• PubChem CID: 2782727

CALCULATED PROPERTIES

• Molar Refractivity: 68.0159 cm^3
• Polarizability: 27.518648 Å^3
• Polar Surface Area: 76.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.7224455
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3350761
• LogD (pH = 7.4): 1.3176366
• Log P: 1.3353044

PROPERTIES

Physical Property

• Melting Point: 64-66°C

Safety Information

• TSCA Listed: false