[3-[2-isocyano-3-(trifluoromethyl)phenoxy]phenyl] pentane-1-sulfonate

Systemtic Name: [3-[2-isocyano-3-(trifluoromethyl)phenoxy]phenyl] pentane-1-sulfonate Openeye Name: [3-[2-isocyano-3-(trifluoromethyl)phenoxy]phenyl] pentane-1-sulfonate CAS Name: 1-pentanesulfonic acid IUPAC Name: [3-[2-isocyano-3-(trifluoromethyl)phenoxy]phenyl] pentane-1-sulfonate Traditional Name: pentane-1-sulfonic acid [3-[2-isocyano-3-(trifluoromethyl)phenoxy]phenyl] ester Formula: C19H18F3NO4S MolecularWeight: 413.41073

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCS(=O)(=O)OC1=CC=CC(=C1)OC2=CC=CC(=C2[N+]#[C-])C(F)(F)F

Isomeric SMILES

CCCCCS(=O)(=O)OC1=CC=CC(=C1)OC2=CC=CC(=C2[N+]#[C-])C(F)(F)F

InChI

InChI=1S/C19H18F3NO4S/c1-3-4-5-12-28(24,25)27-15-9-6-8-14(13-15)26-17-11-7-10-16(18(17)23-2)19(20,21)22/h6-11,13H,3-5,12H2,1H3