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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC1=C(C(=C(N=C1S(=O)(=O)O)C(C)C)[N+](=O)[O-])C(=O)C2=CC=CC=C2F

Isomeric SMILES

CCCCCC1=C(C(=C(N=C1S(=O)(=O)O)C(C)C)[N+](=O)[O-])C(=O)C2=CC=CC=C2F

InChI

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