4-methylbenzenesulfonate; 4-pyridin-1-ium-1-ylbutane-1-sulfonic acid

Systemtic Name: 4-methylbenzenesulfonate; 4-pyridin-1-ium-1-ylbutane-1-sulfonic acid Openeye Name: 4-methylbenzenesulfonate; 4-pyridin-1-ium-1-ylbutane-1-sulfonic acid CAS Name: 4-methylbenzenesulfonate; 4-(1-pyridin-1-iumyl)-1-butanesulfonic acid IUPAC Name: 4-methylbenzenesulfonate; 4-pyridin-1-ium-1-ylbutane-1-sulfonic acid Traditional Name: 4-pyridin-1-ium-1-ylbutane-1-sulfonic acid tosylate Formula: C16H21NO6S2 MolecularWeight: 387.47104

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C9H13NO3S.C7H8O3S/c11-14(12,13)9-5-4-8-10-6-2-1-3-7-10;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,6-7H,4-5,8-9H2;2-5H,1H3,(H,8,9,10)