4-acetamido-5-oxidanyl-naphthalene-1-sulfonic acid; 2-azanyl-4-[[4-(2-chloroethylsulfonylmethyl)phenyl]carbonylamino]benzenesulfonic acid

Systemtic Name: 4-acetamido-5-oxidanyl-naphthalene-1-sulfonic acid; 2-azanyl-4-[[4-(2-chloroethylsulfonylmethyl)phenyl]carbonylamino]benzenesulfonic acid Openeye Name: 4-acetamido-5-hydroxy-naphthalene-1-sulfonic acid; 2-amino-4-[[4-(2-chloroethylsulfonylmethyl)benzoyl]amino]benzenesulfonic acid CAS Name: 4-acetamido-5-hydroxy-1-naphthalenesulfonic acid; 2-amino-4-[[[4-(2-chloroethylsulfonylmethyl)phenyl]-oxomethyl]amino]benzenesulfonic acid IUPAC Name: 4-acetamido-5-hydroxynaphthalene-1-sulfonic acid; 2-amino-4-[[4-(2-chloroethylsulfonylmethyl)benzoyl]amino]benzenesulfonic acid Traditional Name: 4-acetamido-5-hydroxy-naphthalene-1-sulfonic acid; 2-amino-4-[[4-(2-chloroethylsulfonylmethyl)benzoyl]amino]besylic acid Formula: C28H28ClN3O11S3 MolecularWeight: 714.18342

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=C2C(=C(C=C1)S(=O)(=O)O)C=CC=C2O.C1=CC(=CC=C1CS(=O)(=O)CCCl)C(=O)NC2=CC(=C(C=C2)S(=O)(=O)O)N

Isomeric SMILES

CC(=O)NC1=C2C(=C(C=C1)S(=O)(=O)O)C=CC=C2O.C1=CC(=CC=C1CS(=O)(=O)CCCl)C(=O)NC2=CC(=C(C=C2)S(=O)(=O)O)N

InChI

InChI=1S/C16H17ClN2O6S2.C12H11NO5S/c17-7-8-26(21,22)10-11-1-3-12(4-2-11)16(20)19-13-5-6-15(14(18)9-13)27(23,24)25;1-7(14)13-9-5-6-11(19(16,17)18)8-3-2-4-10(15)12(8)9/h1-6,9H,7-8,10,18H2,(H,19,20)(H,23,24,25);2-6,15H,1H3,(H,13,14)(H,16,17,18)