4-methylbenzenesulfonate; 2-[(4-methylphenyl)sulfonyl-[2-(phenylmethylsulfanyl)ethyl]amino]ethylazanium

Systemtic Name: 4-methylbenzenesulfonate; 2-[(4-methylphenyl)sulfonyl-[2-(phenylmethylsulfanyl)ethyl]amino]ethylazanium Openeye Name: 2-[2-benzylsulfanylethyl(p-tolylsulfonyl)amino]ethylammonium; 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonate; 2-[(4-methylphenyl)sulfonyl-[2-(phenylmethylthio)ethyl]amino]ethylammonium IUPAC Name: 2-[2-benzylsulfanylethyl-(4-methylphenyl)sulfonylamino]ethylazanium; 4-methylbenzenesulfonate Traditional Name: 2-[2-(benzylthio)ethyl-tosyl-amino]ethylammonium tosylate Formula: C25H32N2O5S3 MolecularWeight: 536.72698

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N(CC[NH3+])CCSCC2=CC=CC=C2.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N(CC[NH3+])CCSCC2=CC=CC=C2.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C18H24N2O2S2.C7H8O3S/c1-16-7-9-18(10-8-16)24(21,22)20(12-11-19)13-14-23-15-17-5-3-2-4-6-17;1-6-2-4-7(5-3-6)11(8,9)10/h2-10H,11-15,19H2,1H3;2-5H,1H3,(H,8,9,10)