dicalcium 3-nonyl-2-(2-oxidanidylphenyl)sulfanyl-phenolate carbonate

Systemtic Name: dicalcium 3-nonyl-2-(2-oxidanidylphenyl)sulfanyl-phenolate carbonate Openeye Name: dicalcium 3-nonyl-2-(2-oxidophenyl)sulfanyl-phenolate carbonate CAS Name: dicalcium 3-nonyl-2-[(2-oxidophenyl)thio]phenolate carbonate IUPAC Name: dicalcium 3-nonyl-2-(2-oxidophenyl)sulfanylphenolate carbonate Traditional Name: dicalcium 3-nonyl-2-[(2-oxidophenyl)thio]phenolate carbonate Formula: C22H26Ca2O5S MolecularWeight: 482.65984

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCC1=C(C(=CC=C1)[O-])SC2=CC=CC=C2[O-].C(=O)([O-])[O-].[Ca+2].[Ca+2]

Isomeric SMILES

CCCCCCCCCC1=C(C(=CC=C1)[O-])SC2=CC=CC=C2[O-].C(=O)([O-])[O-].[Ca+2].[Ca+2]

InChI

InChI=1S/C21H28O2S.CH2O3.2Ca/c1-2-3-4-5-6-7-8-12-17-13-11-15-19(23)21(17)24-20-16-10-9-14-18(20)22;2-1(3)4;;/h9-11,13-16,22-23H,2-8,12H2,1H3;(H2,2,3,4);;/q;;2*+2/p-4