4-methylbenzenesulfonic acid; 1-methyl-4-[3-(4-nitrophenyl)prop-2-ynylsulfonyl]benzene

Systemtic Name: 4-methylbenzenesulfonic acid; 1-methyl-4-[3-(4-nitrophenyl)prop-2-ynylsulfonyl]benzene Openeye Name: 4-methylbenzenesulfonic acid; 1-methyl-4-[3-(4-nitrophenyl)prop-2-ynylsulfonyl]benzene CAS Name: 4-methylbenzenesulfonic acid; 1-methyl-4-[3-(4-nitrophenyl)prop-2-ynylsulfonyl]benzene IUPAC Name: 4-methylbenzenesulfonic acid; 1-methyl-4-[3-(4-nitrophenyl)prop-2-ynylsulfonyl]benzene Traditional Name: 1-methyl-4-[3-(4-nitrophenyl)prop-2-ynylsulfonyl]benzene; tosylic acid Formula: C23H21NO7S2 MolecularWeight: 487.54534

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)CC#CC2=CC=C(C=C2)[N+](=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)CC#CC2=CC=C(C=C2)[N+](=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)O

InChI

InChI=1S/C16H13NO4S.C7H8O3S/c1-13-4-10-16(11-5-13)22(20,21)12-2-3-14-6-8-15(9-7-14)17(18)19;1-6-2-4-7(5-3-6)11(8,9)10/h4-11H,12H2,1H3;2-5H,1H3,(H,8,9,10)