disodium 3,4-dibutyl-6-oxidanyl-5-phenyl-benzene-1,2-disulfonate

Systemtic Name: disodium 3,4-dibutyl-6-oxidanyl-5-phenyl-benzene-1,2-disulfonate Openeye Name: disodium 3,4-dibutyl-6-hydroxy-5-phenyl-benzene-1,2-disulfonate CAS Name: disodium 3,4-dibutyl-6-hydroxy-5-phenylbenzene-1,2-disulfonate IUPAC Name: disodium 3,4-dibutyl-6-hydroxy-5-phenylbenzene-1,2-disulfonate Traditional Name: disodium 3,4-dibutyl-6-hydroxy-5-phenyl-benzene-1,2-disulfonate Formula: C20H24Na2O7S2 MolecularWeight: 486.5099

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=C(C(=C(C(=C1CCCC)S(=O)(=O)[O-])S(=O)(=O)[O-])O)C2=CC=CC=C2.[Na+].[Na+]

Isomeric SMILES

CCCCC1=C(C(=C(C(=C1CCCC)S(=O)(=O)[O-])S(=O)(=O)[O-])O)C2=CC=CC=C2.[Na+].[Na+]

InChI

InChI=1S/C20H26O7S2.2Na/c1-3-5-12-15-16(13-6-4-2)19(28(22,23)24)20(29(25,26)27)18(21)17(15)14-10-8-7-9-11-14;;/h7-11,21H,3-6,12-13H2,1-2H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2