5-(2,6-dimethoxyphenyl)-1-(4-sulfo-5,6,7,8-tetrahydronaphthalen-1-yl)pyrazole-3-carboxylic acid

Systemtic Name: 5-(2,6-dimethoxyphenyl)-1-(4-sulfo-5,6,7,8-tetrahydronaphthalen-1-yl)pyrazole-3-carboxylic acid Openeye Name: 5-(2,6-dimethoxyphenyl)-1-(8-sulfotetralin-5-yl)pyrazole-3-carboxylic acid CAS Name: 5-(2,6-dimethoxyphenyl)-1-(4-sulfo-5,6,7,8-tetrahydronaphthalen-1-yl)-3-pyrazolecarboxylic acid IUPAC Name: 5-(2,6-dimethoxyphenyl)-1-(4-sulfo-5,6,7,8-tetrahydronaphthalen-1-yl)pyrazole-3-carboxylic acid Traditional Name: 5-(2,6-dimethoxyphenyl)-1-(8-sulfotetralin-5-yl)pyrazole-3-carboxylic acid Formula: C22H22N2O7S MolecularWeight: 458.48428

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C(=CC=C1)OC)C2=CC(=NN2C3=C4CCCCC4=C(C=C3)S(=O)(=O)O)C(=O)O

Isomeric SMILES

COC1=C(C(=CC=C1)OC)C2=CC(=NN2C3=C4CCCCC4=C(C=C3)S(=O)(=O)O)C(=O)O

InChI

InChI=1S/C22H22N2O7S/c1-30-18-8-5-9-19(31-2)21(18)17-12-15(22(25)26)23-24(17)16-10-11-20(32(27,28)29)14-7-4-3-6-13(14)16/h5,8-12H,3-4,6-7H2,1-2H3,(H,25,26)(H,27,28,29)