diphenyltin; 2,4,6-tris(trifluoromethyl)benzoic acid; dihydrate

Systemtic Name: diphenyltin; 2,4,6-tris(trifluoromethyl)benzoic acid; dihydrate Openeye Name: diphenyltin; 2,4,6-tris(trifluoromethyl)benzoic acid; dihydrate CAS Name: diphenyltin; 2,4,6-tris(trifluoromethyl)benzoic acid; dihydrate IUPAC Name: diphenyltin; 2,4,6-tris(trifluoromethyl)benzoic acid; dihydrate Traditional Name: diphenyltin; 2,4,6-tris(trifluoromethyl)benzoic acid; dihydrate Formula: C44H30F18O6Sn2 MolecularWeight: 1234.096658

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)[Sn]C2=CC=CC=C2.C1=CC=C(C=C1)[Sn]C2=CC=CC=C2.C1=C(C=C(C(=C1C(F)(F)F)C(=O)O)C(F)(F)F)C(F)(F)F.C1=C(C=C(C(=C1C(F)(F)F)C(=O)O)C(F)(F)F)C(F)(F)F.O.O

Isomeric SMILES

C1=CC=C(C=C1)[Sn]C2=CC=CC=C2.C1=CC=C(C=C1)[Sn]C2=CC=CC=C2.C1=C(C=C(C(=C1C(F)(F)F)C(=O)O)C(F)(F)F)C(F)(F)F.C1=C(C=C(C(=C1C(F)(F)F)C(=O)O)C(F)(F)F)C(F)(F)F.O.O

InChI

InChI=1S/2C10H3F9O2.4C6H5.2H2O.2Sn/c2*11-8(12,13)3-1-4(9(14,15)16)6(7(20)21)5(2-3)10(17,18)19;4*1-2-4-6-5-3-1;;;;/h2*1-2H,(H,20,21);4*1-5H;2*1H2;;