2-azanyl-5-[4-(2-chloroethylsulfonyl)butanoylamino]benzene-1,4-disulfonic acid

Systemtic Name: 2-azanyl-5-[4-(2-chloroethylsulfonyl)butanoylamino]benzene-1,4-disulfonic acid Openeye Name: 2-amino-5-[4-(2-chloroethylsulfonyl)butanoylamino]benzene-1,4-disulfonic acid CAS Name: 2-amino-5-[[4-(2-chloroethylsulfonyl)-1-oxobutyl]amino]benzene-1,4-disulfonic acid IUPAC Name: 2-amino-5-[4-(2-chloroethylsulfonyl)butanoylamino]benzene-1,4-disulfonic acid Traditional Name: 2-amino-5-[4-(2-chloroethylsulfonyl)butanoylamino]benzene-1,4-disulfonic acid Formula: C12H17ClN2O9S3 MolecularWeight: 464.91938

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Descriptors Computed from Structure

Canonical SMILES:

C1=C(C(=CC(=C1S(=O)(=O)O)NC(=O)CCCS(=O)(=O)CCCl)S(=O)(=O)O)N

Isomeric SMILES

C1=C(C(=CC(=C1S(=O)(=O)O)NC(=O)CCCS(=O)(=O)CCCl)S(=O)(=O)O)N

InChI

InChI=1S/C12H17ClN2O9S3/c13-3-5-25(17,18)4-1-2-12(16)15-9-7-10(26(19,20)21)8(14)6-11(9)27(22,23)24/h6-7H,1-5,14H2,(H,15,16)(H,19,20,21)(H,22,23,24)