4-methylbenzenesulfonic acid; methyl 3-[2-(phenylcarbonylsulfanyl)ethylamino]propanoate

Systemtic Name: 4-methylbenzenesulfonic acid; methyl 3-[2-(phenylcarbonylsulfanyl)ethylamino]propanoate Openeye Name: 4-methylbenzenesulfonic acid; methyl 3-(2-benzoylsulfanylethylamino)propanoate CAS Name: 3-[2-(benzoylthio)ethylamino]propanoic acid methyl ester; 4-methylbenzenesulfonic acid IUPAC Name: 4-methylbenzenesulfonic acid; methyl 3-(2-benzoylsulfanylethylamino)propanoate Traditional Name: 3-[2-(benzoylthio)ethylamino]propionic acid methyl ester; tosylic acid Formula: C20H25NO6S2 MolecularWeight: 439.5456

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.COC(=O)CCNCCSC(=O)C1=CC=CC=C1

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.COC(=O)CCNCCSC(=O)C1=CC=CC=C1

InChI

InChI=1S/C13H17NO3S.C7H8O3S/c1-17-12(15)7-8-14-9-10-18-13(16)11-5-3-2-4-6-11;1-6-2-4-7(5-3-6)11(8,9)10/h2-6,14H,7-10H2,1H3;2-5H,1H3,(H,8,9,10)