methylbenzene; 5-(4-methylphenyl)-2-sulfo-pent-4-ynoic acid

Systemtic Name: methylbenzene; 5-(4-methylphenyl)-2-sulfo-pent-4-ynoic acid Openeye Name: 5-(p-tolyl)-2-sulfo-pent-4-ynoic acid; toluene CAS Name: 5-(4-methylphenyl)-2-sulfo-4-pentynoic acid; toluene IUPAC Name: 5-(4-methylphenyl)-2-sulfopent-4-ynoic acid; toluene Traditional Name: 5-(p-tolyl)-2-sulfo-pent-4-ynoic acid; toluene Formula: C19H20O5S MolecularWeight: 360.4241

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1.CC1=CC=C(C=C1)C#CCC(C(=O)O)S(=O)(=O)O

Isomeric SMILES

CC1=CC=CC=C1.CC1=CC=C(C=C1)C#CCC(C(=O)O)S(=O)(=O)O

InChI

InChI=1S/C12H12O5S.C7H8/c1-9-5-7-10(8-6-9)3-2-4-11(12(13)14)18(15,16)17;1-7-5-3-2-4-6-7/h5-8,11H,4H2,1H3,(H,13,14)(H,15,16,17);2-6H,1H3