8-[(4-tert-butyl-3-nitro-phenyl)carbonylamino]-3-(trioxidanylsulfanyl)naphthalene-1,5-disulfonic acid

Systemtic Name: 8-[(4-tert-butyl-3-nitro-phenyl)carbonylamino]-3-(trioxidanylsulfanyl)naphthalene-1,5-disulfonic acid Openeye Name: 8-[(4-tert-butyl-3-nitro-benzoyl)amino]-3-(trioxidanylsulfanyl)naphthalene-1,5-disulfonic acid CAS Name: 8-[[(4-tert-butyl-3-nitrophenyl)-oxomethyl]amino]-3-(trioxidanylthio)naphthalene-1,5-disulfonic acid IUPAC Name: 8-[(4-tert-butyl-3-nitrobenzoyl)amino]-3-(trioxidanylsulfanyl)naphthalene-1,5-disulfonic acid Traditional Name: 8-[(4-tert-butyl-3-nitro-benzoyl)amino]-3-(trioxidanylthio)naphthalene-1,5-disulfonic acid Formula: C21H20N2O12S3 MolecularWeight: 588.5847

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=C(C=C(C=C1)C(=O)NC2=C3C(=CC(=CC3=C(C=C2)S(=O)(=O)O)SOOO)S(=O)(=O)O)[N+](=O)[O-]

Isomeric SMILES

CC(C)(C)C1=C(C=C(C=C1)C(=O)NC2=C3C(=CC(=CC3=C(C=C2)S(=O)(=O)O)SOOO)S(=O)(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C21H20N2O12S3/c1-21(2,3)14-5-4-11(8-16(14)23(25)26)20(24)22-15-6-7-17(37(28,29)30)13-9-12(36-35-34-27)10-18(19(13)15)38(31,32)33/h4-10,27H,1-3H3,(H,22,24)(H,28,29,30)(H,31,32,33)