disodium 2-[(4-methanoyl-3-methyl-phenyl)-(2-sulfoethyl)amino]ethanesulfonic acid

Systemtic Name: disodium 2-[(4-methanoyl-3-methyl-phenyl)-(2-sulfoethyl)amino]ethanesulfonic acid Openeye Name: disodium 2-[4-formyl-3-methyl-N-(2-sulfoethyl)anilino]ethanesulfonic acid CAS Name: disodium 2-[4-formyl-3-methyl-N-(2-sulfoethyl)anilino]ethanesulfonic acid IUPAC Name: disodium 2-[4-formyl-3-methyl-N-(2-sulfoethyl)anilino]ethanesulfonic acid Traditional Name: disodium 2-[4-formyl-3-methyl-N-(2-sulfoethyl)anilino]ethanesulfonic acid Formula: C12H17NNa2O7S2+2 MolecularWeight: 397.37542

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)N(CCS(=O)(=O)O)CCS(=O)(=O)O)C=O.[Na+].[Na+]

Isomeric SMILES

CC1=C(C=CC(=C1)N(CCS(=O)(=O)O)CCS(=O)(=O)O)C=O.[Na+].[Na+]

InChI

InChI=1S/C12H17NO7S2.2Na/c1-10-8-12(3-2-11(10)9-14)13(4-6-21(15,16)17)5-7-22(18,19)20;;/h2-3,8-9H,4-7H2,1H3,(H,15,16,17)(H,18,19,20);;/q;2*+1