4-(1-methyl-4-phenyl-cyclohexa-2,5-dien-1-yl)-1-phosphono-butane-1-sulfonic acid

Systemtic Name: 4-(1-methyl-4-phenyl-cyclohexa-2,5-dien-1-yl)-1-phosphono-butane-1-sulfonic acid Openeye Name: 4-(1-methyl-4-phenyl-cyclohexa-2,5-dien-1-yl)-1-phosphono-butane-1-sulfonic acid CAS Name: 4-(1-methyl-4-phenyl-1-cyclohexa-2,5-dienyl)-1-phosphono-1-butanesulfonic acid IUPAC Name: 4-(1-methyl-4-phenylcyclohexa-2,5-dien-1-yl)-1-phosphonobutane-1-sulfonic acid Traditional Name: 4-(1-methyl-4-phenyl-cyclohexa-2,5-dien-1-yl)-1-phosphono-butane-1-sulfonic acid Formula: C17H23O6PS MolecularWeight: 386.399681

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C=CC(C=C1)C2=CC=CC=C2)CCCC(P(=O)(O)O)S(=O)(=O)O

Isomeric SMILES

CC1(C=CC(C=C1)C2=CC=CC=C2)CCCC(P(=O)(O)O)S(=O)(=O)O

InChI

InChI=1S/C17H23O6PS/c1-17(11-5-8-16(24(18,19)20)25(21,22)23)12-9-15(10-13-17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12-13,15-16H,5,8,11H2,1H3,(H2,18,19,20)(H,21,22,23)