2-azanyl-5-[[4-(2-chloroethylsulfonylmethyl)phenyl]carbonylamino]benzene-1,3-disulfonic acid

Systemtic Name: 2-azanyl-5-[[4-(2-chloroethylsulfonylmethyl)phenyl]carbonylamino]benzene-1,3-disulfonic acid Openeye Name: 2-amino-5-[[4-(2-chloroethylsulfonylmethyl)benzoyl]amino]benzene-1,3-disulfonic acid CAS Name: 2-amino-5-[[[4-(2-chloroethylsulfonylmethyl)phenyl]-oxomethyl]amino]benzene-1,3-disulfonic acid IUPAC Name: 2-amino-5-[[4-(2-chloroethylsulfonylmethyl)benzoyl]amino]benzene-1,3-disulfonic acid Traditional Name: 2-amino-5-[[4-(2-chloroethylsulfonylmethyl)benzoyl]amino]benzene-1,3-disulfonic acid Formula: C16H17ClN2O9S3 MolecularWeight: 512.96218

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CS(=O)(=O)CCCl)C(=O)NC2=CC(=C(C(=C2)S(=O)(=O)O)N)S(=O)(=O)O

Isomeric SMILES

C1=CC(=CC=C1CS(=O)(=O)CCCl)C(=O)NC2=CC(=C(C(=C2)S(=O)(=O)O)N)S(=O)(=O)O

InChI

InChI=1S/C16H17ClN2O9S3/c17-5-6-29(21,22)9-10-1-3-11(4-2-10)16(20)19-12-7-13(30(23,24)25)15(18)14(8-12)31(26,27)28/h1-4,7-8H,5-6,9,18H2,(H,19,20)(H,23,24,25)(H,26,27,28)