[3-[[4-(carboxymethyl)phenyl]amino]-3-oxidanylidene-propyl]-dimethyl-sulfanium; 4-methylbenzenesulfonate

Systemtic Name: [3-[[4-(carboxymethyl)phenyl]amino]-3-oxidanylidene-propyl]-dimethyl-sulfanium; 4-methylbenzenesulfonate Openeye Name: [3-[4-(carboxymethyl)anilino]-3-oxo-propyl]-dimethyl-sulfonium; 4-methylbenzenesulfonate CAS Name: [3-[4-(carboxymethyl)anilino]-3-oxopropyl]-dimethylsulfonium; 4-methylbenzenesulfonate IUPAC Name: [3-[4-(carboxymethyl)anilino]-3-oxopropyl]-dimethylsulfanium; 4-methylbenzenesulfonate Traditional Name: [3-[4-(carboxymethyl)anilino]-3-keto-propyl]-dimethyl-sulfonium tosylate Formula: C20H25NO6S2 MolecularWeight: 439.5456

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[S+](C)CCC(=O)NC1=CC=C(C=C1)CC(=O)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[S+](C)CCC(=O)NC1=CC=C(C=C1)CC(=O)O

InChI

InChI=1S/C13H17NO3S.C7H8O3S/c1-18(2)8-7-12(15)14-11-5-3-10(4-6-11)9-13(16)17;1-6-2-4-7(5-3-6)11(8,9)10/h3-6H,7-9H2,1-2H3,(H-,14,15,16,17);2-5H,1H3,(H,8,9,10)