[azanyl-[2-(1-phenylethylsulfonyl)ethylsulfanyl]methylidene]azanium; 4-methylbenzenesulfonate

Systemtic Name: [azanyl-[2-(1-phenylethylsulfonyl)ethylsulfanyl]methylidene]azanium; 4-methylbenzenesulfonate Openeye Name: [amino-[2-(1-phenylethylsulfonyl)ethylsulfanyl]methylene]ammonium; 4-methylbenzenesulfonate CAS Name: [amino-[2-(1-phenylethylsulfonyl)ethylthio]methylidene]ammonium; 4-methylbenzenesulfonate IUPAC Name: [amino-[2-(1-phenylethylsulfonyl)ethylsulfanyl]methylidene]azanium; 4-methylbenzenesulfonate Traditional Name: [amino-[2-(1-phenylethylsulfonyl)ethylthio]methylene]ammonium tosylate Formula: C18H24N2O5S3 MolecularWeight: 444.58856

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC(C1=CC=CC=C1)S(=O)(=O)CCSC(=[NH2+])N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC(C1=CC=CC=C1)S(=O)(=O)CCSC(=[NH2+])N

InChI

InChI=1S/C11H16N2O2S2.C7H8O3S/c1-9(10-5-3-2-4-6-10)17(14,15)8-7-16-11(12)13;1-6-2-4-7(5-3-6)11(8,9)10/h2-6,9H,7-8H2,1H3,(H3,12,13);2-5H,1H3,(H,8,9,10)