disodium 3-[(3-carboxy-2-sulfinato-phenyl)-methyl-amino]-4-methyl-2-sulfinato-benzoic acid

Systemtic Name: disodium 3-[(3-carboxy-2-sulfinato-phenyl)-methyl-amino]-4-methyl-2-sulfinato-benzoic acid Openeye Name: disodium 3-(3-carboxy-N-methyl-2-sulfinato-anilino)-4-methyl-2-sulfinato-benzoic acid CAS Name: disodium 3-(3-carboxy-N-methyl-2-sulfinatoanilino)-4-methyl-2-sulfinatobenzoic acid IUPAC Name: disodium 3-(3-carboxy-N-methyl-2-sulfinatoanilino)-4-methyl-2-sulfinatobenzoic acid Traditional Name: disodium 3-(3-carboxy-N-methyl-2-sulfinato-anilino)-4-methyl-2-sulfinato-benzoic acid Formula: C16H13NNa2O8S2 MolecularWeight: 457.38586

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=C(C=C1)C(=O)O)[S-](=O)=O)N(C)C2=CC=CC(=C2[S-](=O)=O)C(=O)O.[Na+].[Na+]

Isomeric SMILES

CC1=C(C(=C(C=C1)C(=O)O)[S-](=O)=O)N(C)C2=CC=CC(=C2[S-](=O)=O)C(=O)O.[Na+].[Na+]

InChI

InChI=1S/C16H13NO8S2.2Na/c1-8-6-7-10(16(20)21)14(27(24)25)12(8)17(2)11-5-3-4-9(15(18)19)13(11)26(22)23;;/h3-7H,1-2H3,(H,18,19)(H,20,21);;/q-2;2*+1