sodium; bicyclo[3.1.0]hexa-1(6),2,4-triene; (2-methylphenyl) [4-(3-oxidanylidenepropyl)phenyl] phosphate

Systemtic Name: sodium; bicyclo[3.1.0]hexa-1(6),2,4-triene; (2-methylphenyl) [4-(3-oxidanylidenepropyl)phenyl] phosphate Openeye Name: sodium; bicyclo[3.1.0]hexa-1(6),2,4-triene; o-tolyl [4-(3-oxopropyl)phenyl] phosphate CAS Name: sodium; bicyclo[3.1.0]hexa-1(6),2,4-triene; (2-methylphenyl) [4-(3-oxopropyl)phenyl] phosphate IUPAC Name: sodium; bicyclo[3.1.0]hexa-1(6),2,4-triene; (2-methylphenyl) [4-(3-oxopropyl)phenyl] phosphate Traditional Name: sodium; bicyclo[3.1.0]hexa-1(6),2,4-triene; [4-(3-ketopropyl)phenyl] o-tolyl phosphate Formula: C22H20NaO5P MolecularWeight: 418.354731

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1OP(=O)([O-])OC2=CC=C(C=C2)CCC=O.C1=CC2=CC2=C1.[Na+]

Isomeric SMILES

CC1=CC=CC=C1OP(=O)([O-])OC2=CC=C(C=C2)CCC=O.C1=CC2=CC2=C1.[Na+]

InChI

InChI=1S/C16H17O5P.C6H4.Na/c1-13-5-2-3-7-16(13)21-22(18,19)20-15-10-8-14(9-11-15)6-4-12-17;1-2-5-4-6(5)3-1;/h2-3,5,7-12H,4,6H2,1H3,(H,18,19);1-4H;/q;;+1/p-1