2-chloranyl-5-nitro-benzenesulfonic acid; 3-nitrobenzenesulfonic acid

Systemtic Name: 2-chloranyl-5-nitro-benzenesulfonic acid; 3-nitrobenzenesulfonic acid Openeye Name: 2-chloro-5-nitro-benzenesulfonic acid; 3-nitrobenzenesulfonic acid CAS Name: 2-chloro-5-nitrobenzenesulfonic acid; 3-nitrobenzenesulfonic acid IUPAC Name: 2-chloro-5-nitrobenzenesulfonic acid; 3-nitrobenzenesulfonic acid Traditional Name: 2-chloro-5-nitro-besylic acid; 3-nitrobesylic acid Formula: C18H13Cl2N3O15S3 MolecularWeight: 678.40792

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)S(=O)(=O)O)[N+](=O)[O-].C1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)O)Cl.C1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)O)Cl

Isomeric SMILES

C1=CC(=CC(=C1)S(=O)(=O)O)[N+](=O)[O-].C1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)O)Cl.C1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)O)Cl

InChI

InChI=1S/2C6H4ClNO5S.C6H5NO5S/c2*7-5-2-1-4(8(9)10)3-6(5)14(11,12)13;8-7(9)5-2-1-3-6(4-5)13(10,11)12/h2*1-3H,(H,11,12,13);1-4H,(H,10,11,12)