2-(3-fluorophenyl)carbonyl-5-nitro-4-pentyl-6-propan-2-yl-pyridine-3-sulfonic acid

Systemtic Name: 2-(3-fluorophenyl)carbonyl-5-nitro-4-pentyl-6-propan-2-yl-pyridine-3-sulfonic acid Openeye Name: 2-(3-fluorobenzoyl)-6-isopropyl-5-nitro-4-pentyl-pyridine-3-sulfonic acid CAS Name: 2-[(3-fluorophenyl)-oxomethyl]-5-nitro-4-pentyl-6-propan-2-yl-3-pyridinesulfonic acid IUPAC Name: 2-(3-fluorobenzoyl)-5-nitro-4-pentyl-6-propan-2-ylpyridine-3-sulfonic acid Traditional Name: 4-amyl-2-(3-fluorobenzoyl)-6-isopropyl-5-nitro-pyridine-3-sulfonic acid Formula: C20H23FN2O6S MolecularWeight: 438.469823

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC1=C(C(=NC(=C1S(=O)(=O)O)C(=O)C2=CC(=CC=C2)F)C(C)C)[N+](=O)[O-]

Isomeric SMILES

CCCCCC1=C(C(=NC(=C1S(=O)(=O)O)C(=O)C2=CC(=CC=C2)F)C(C)C)[N+](=O)[O-]

InChI

InChI=1S/C20H23FN2O6S/c1-4-5-6-10-15-18(23(25)26)16(12(2)3)22-17(20(15)30(27,28)29)19(24)13-8-7-9-14(21)11-13/h7-9,11-12H,4-6,10H2,1-3H3,(H,27,28,29)