4-azanylbenzenesulfonate; 2-dodecylbenzenesulfonate; oxaldehydate; titanium(4+)

Systemtic Name: 4-azanylbenzenesulfonate; 2-dodecylbenzenesulfonate; oxaldehydate; titanium(4+) Openeye Name: 4-aminobenzenesulfonate; 2-dodecylbenzenesulfonate; oxaldehydate; titanium(4+) CAS Name: 4-aminobenzenesulfonate; 2-dodecylbenzenesulfonate; oxaldehydate; titanium(4+) IUPAC Name: 4-aminobenzenesulfonate; 2-dodecylbenzenesulfonate; oxaldehydate; titanium(4+) Traditional Name: 4-aminobesylate; glyoxylate; 2-laurylbesylate; titanium(4+) Formula: C104H144N4O36S8Ti3 MolecularWeight: 2426.38236

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)[O-].CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)[O-].CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)[O-].CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)[O-].C1=CC(=CC=C1N)S(=O)(=O)[O-].C1=CC(=CC=C1N)S(=O)(=O)[O-].C1=CC(=CC=C1N)S(=O)(=O)[O-].C1=CC(=CC=C1N)S(=O)(=O)[O-].C(=O)C(=O)[O-].C(=O)C(=O)[O-].C(=O)C(=O)[O-].C(=O)C(=O)[O-].[Ti+4].[Ti+4].[Ti+4]

Isomeric SMILES

CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)[O-].CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)[O-].CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)[O-].CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)[O-].C1=CC(=CC=C1N)S(=O)(=O)[O-].C1=CC(=CC=C1N)S(=O)(=O)[O-].C1=CC(=CC=C1N)S(=O)(=O)[O-].C1=CC(=CC=C1N)S(=O)(=O)[O-].C(=O)C(=O)[O-].C(=O)C(=O)[O-].C(=O)C(=O)[O-].C(=O)C(=O)[O-].[Ti+4].[Ti+4].[Ti+4]

InChI

InChI=1S/4C18H30O3S.4C6H7NO3S.4C2H2O3.3Ti/c4*1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;4*7-5-1-3-6(4-2-5)11(8,9)10;4*3-1-2(4)5;;;/h4*12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);4*1-4H,7H2,(H,8,9,10);4*1H,(H,4,5);;;/q;;;;;;;;;;;;3*+4/p-12