trisodium 2-methyl-3-[1-(4-sulfonatophenyl)propyl]butanedioate

Systemtic Name: trisodium 2-methyl-3-[1-(4-sulfonatophenyl)propyl]butanedioate Openeye Name: trisodium 2-methyl-3-[1-(4-sulfonatophenyl)propyl]butanedioate CAS Name: trisodium 2-methyl-3-[1-(4-sulfonatophenyl)propyl]butanedioate IUPAC Name: trisodium 2-methyl-3-[1-(4-sulfonatophenyl)propyl]butanedioate Traditional Name: trisodium 2-methyl-3-[1-(4-sulfonatophenyl)propyl]succinate Formula: C14H15Na3O7S MolecularWeight: 396.29901

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(C1=CC=C(C=C1)S(=O)(=O)[O-])C(C(C)C(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+]

Isomeric SMILES

CCC(C1=CC=C(C=C1)S(=O)(=O)[O-])C(C(C)C(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+]

InChI

InChI=1S/C14H18O7S.3Na/c1-3-11(12(14(17)18)8(2)13(15)16)9-4-6-10(7-5-9)22(19,20)21;;;/h4-8,11-12H,3H2,1-2H3,(H,15,16)(H,17,18)(H,19,20,21);;;/q;3*+1/p-3