[(3aR,4S,5S,7aS)-7-bromanyl-2,2-dimethyl-5-pyridin-2-ylsulfanyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] hydrogen sulfate

Systemtic Name: [(3aR,4S,5S,7aS)-7-bromanyl-2,2-dimethyl-5-pyridin-2-ylsulfanyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] hydrogen sulfate Openeye Name: [(3aR,4S,5S,7aS)-7-bromo-2,2-dimethyl-5-(2-pyridylsulfanyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] hydrogen sulfate CAS Name: sulfuric acid [(3aR,4S,5S,7aS)-7-bromo-2,2-dimethyl-5-(2-pyridinylthio)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] ester IUPAC Name: [(3aR,4S,5S,7aS)-7-bromo-2,2-dimethyl-5-pyridin-2-ylsulfanyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] hydrogen sulfate Traditional Name: sulfuric acid [(3aR,4S,5S,7aS)-7-bromo-2,2-dimethyl-5-(2-pyridylthio)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] ester Formula: C14H16BrNO6S2 MolecularWeight: 438.31394

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Descriptors Computed from Structure

Canonical SMILES:

CC1(OC2C(C(C=C(C2O1)Br)SC3=CC=CC=N3)OS(=O)(=O)O)C

Isomeric SMILES

CC1(O[C@H]2[C@@H]([C@H](C=C([C@H]2O1)Br)SC3=CC=CC=N3)OS(=O)(=O)O)C

InChI

InChI=1S/C14H16BrNO6S2/c1-14(2)20-11-8(15)7-9(23-10-5-3-4-6-16-10)12(13(11)21-14)22-24(17,18)19/h3-7,9,11-13H,1-2H3,(H,17,18,19)/t9-,11+,12+,13+/m0/s1