4-[4-(2-chloroethylsulfonyl)butanoylamino]-2-methyl-benzenesulfonic acid

Systemtic Name: 4-[4-(2-chloroethylsulfonyl)butanoylamino]-2-methyl-benzenesulfonic acid Openeye Name: 4-[4-(2-chloroethylsulfonyl)butanoylamino]-2-methyl-benzenesulfonic acid CAS Name: 4-[[4-(2-chloroethylsulfonyl)-1-oxobutyl]amino]-2-methylbenzenesulfonic acid IUPAC Name: 4-[4-(2-chloroethylsulfonyl)butanoylamino]-2-methylbenzenesulfonic acid Traditional Name: 4-[4-(2-chloroethylsulfonyl)butanoylamino]-2-methyl-besylic acid Formula: C13H18ClNO6S2 MolecularWeight: 383.86812

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)NC(=O)CCCS(=O)(=O)CCCl)S(=O)(=O)O

Isomeric SMILES

CC1=C(C=CC(=C1)NC(=O)CCCS(=O)(=O)CCCl)S(=O)(=O)O

InChI

InChI=1S/C13H18ClNO6S2/c1-10-9-11(4-5-12(10)23(19,20)21)15-13(16)3-2-7-22(17,18)8-6-14/h4-5,9H,2-3,6-8H2,1H3,(H,15,16)(H,19,20,21)