3-[[3-[(3-nitro-5-sulfo-phenyl)carbonylamino]-5-sulfo-phenyl]carbonylamino]-5-sulfo-benzoic acid

Systemtic Name: 3-[[3-[(3-nitro-5-sulfo-phenyl)carbonylamino]-5-sulfo-phenyl]carbonylamino]-5-sulfo-benzoic acid Openeye Name: 3-[[3-[(3-nitro-5-sulfo-benzoyl)amino]-5-sulfo-benzoyl]amino]-5-sulfo-benzoic acid CAS Name: 3-[[[3-[[(3-nitro-5-sulfophenyl)-oxomethyl]amino]-5-sulfophenyl]-oxomethyl]amino]-5-sulfobenzoic acid IUPAC Name: 3-[[3-[(3-nitro-5-sulfobenzoyl)amino]-5-sulfobenzoyl]amino]-5-sulfobenzoic acid Traditional Name: 3-[[3-[(3-nitro-5-sulfo-benzoyl)amino]-5-sulfo-benzoyl]amino]-5-sulfo-benzoic acid Formula: C21H15N3O15S3 MolecularWeight: 645.5499

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Descriptors Computed from Structure

Canonical SMILES:

C1=C(C=C(C=C1NC(=O)C2=CC(=CC(=C2)S(=O)(=O)O)[N+](=O)[O-])S(=O)(=O)O)C(=O)NC3=CC(=CC(=C3)C(=O)O)S(=O)(=O)O

Isomeric SMILES

C1=C(C=C(C=C1NC(=O)C2=CC(=CC(=C2)S(=O)(=O)O)[N+](=O)[O-])S(=O)(=O)O)C(=O)NC3=CC(=CC(=C3)C(=O)O)S(=O)(=O)O

InChI

InChI=1S/C21H15N3O15S3/c25-19(23-14-2-12(21(27)28)6-17(8-14)41(34,35)36)10-1-13(7-16(4-10)40(31,32)33)22-20(26)11-3-15(24(29)30)9-18(5-11)42(37,38)39/h1-9H,(H,22,26)(H,23,25)(H,27,28)(H,31,32,33)(H,34,35,36)(H,37,38,39)