3-methyl-4-oxidanyl-5-[[(2-oxidanyl-5-sulfo-phenyl)methylcarbamoylamino]methyl]benzenesulfonic acid

Systemtic Name: 3-methyl-4-oxidanyl-5-[[(2-oxidanyl-5-sulfo-phenyl)methylcarbamoylamino]methyl]benzenesulfonic acid Openeye Name: 4-hydroxy-3-[[(2-hydroxy-5-sulfo-phenyl)methylcarbamoylamino]methyl]-5-methyl-benzenesulfonic acid CAS Name: 4-hydroxy-3-[[[[(2-hydroxy-5-sulfophenyl)methylamino]-oxomethyl]amino]methyl]-5-methylbenzenesulfonic acid IUPAC Name: 4-hydroxy-3-[[(2-hydroxy-5-sulfophenyl)methylcarbamoylamino]methyl]-5-methylbenzenesulfonic acid Traditional Name: 4-hydroxy-3-[[(2-hydroxy-5-sulfo-benzyl)carbamoylamino]methyl]-5-methyl-besylic acid Formula: C16H18N2O9S2 MolecularWeight: 446.45212

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1O)CNC(=O)NCC2=C(C=CC(=C2)S(=O)(=O)O)O)S(=O)(=O)O

Isomeric SMILES

CC1=CC(=CC(=C1O)CNC(=O)NCC2=C(C=CC(=C2)S(=O)(=O)O)O)S(=O)(=O)O

InChI

InChI=1S/C16H18N2O9S2/c1-9-4-13(29(25,26)27)6-11(15(9)20)8-18-16(21)17-7-10-5-12(28(22,23)24)2-3-14(10)19/h2-6,19-20H,7-8H2,1H3,(H2,17,18,21)(H,22,23,24)(H,25,26,27)