2-[3,5-bis[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrazol-1-yl]ethanesulfonic acid

Systemtic Name: 2-[3,5-bis[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrazol-1-yl]ethanesulfonic acid Openeye Name: 2-[3,5-bis[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)vinyl]pyrazol-1-yl]ethanesulfonic acid CAS Name: 2-[3,5-bis[(E)-2-(2,6,6-trimethyl-1-cyclohexenyl)ethenyl]-1-pyrazolyl]ethanesulfonic acid IUPAC Name: 2-[3,5-bis[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrazol-1-yl]ethanesulfonic acid Traditional Name: 2-[3,5-bis[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)vinyl]pyrazol-1-yl]ethanesulfonic acid Formula: C27H40N2O3S MolecularWeight: 472.6831

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(CCC1)(C)C)C=CC2=CC(=NN2CCS(=O)(=O)O)C=CC3=C(CCCC3(C)C)C

Isomeric SMILES

CC1=C(C(CCC1)(C)C)/C=C/C2=CC(=NN2CCS(=O)(=O)O)/C=C/C3=C(CCCC3(C)C)C

InChI

InChI=1S/C27H40N2O3S/c1-20-9-7-15-26(3,4)24(20)13-11-22-19-23(29(28-22)17-18-33(30,31)32)12-14-25-21(2)10-8-16-27(25,5)6/h11-14,19H,7-10,15-18H2,1-6H3,(H,30,31,32)/b13-11+,14-12+