[(2S)-3-[ethyl(trifluoromethylsulfonyl)amino]-2-oxidanyl-propyl] 4-methylbenzenesulfonate

Systemtic Name: [(2S)-3-[ethyl(trifluoromethylsulfonyl)amino]-2-oxidanyl-propyl] 4-methylbenzenesulfonate Openeye Name: [(2S)-3-[ethyl(trifluoromethylsulfonyl)amino]-2-hydroxy-propyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [(2S)-3-[ethyl(trifluoromethylsulfonyl)amino]-2-hydroxypropyl] ester IUPAC Name: [(2S)-3-[ethyl(trifluoromethylsulfonyl)amino]-2-hydroxypropyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [(2S)-3-[ethyl(triflyl)amino]-2-hydroxy-propyl] ester Formula: C13H18F3NO6S2 MolecularWeight: 405.41033

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC(COS(=O)(=O)C1=CC=C(C=C1)C)O)S(=O)(=O)C(F)(F)F

Isomeric SMILES

CCN(C[C@@H](COS(=O)(=O)C1=CC=C(C=C1)C)O)S(=O)(=O)C(F)(F)F

InChI

InChI=1S/C13H18F3NO6S2/c1-3-17(25(21,22)13(14,15)16)8-11(18)9-23-24(19,20)12-6-4-10(2)5-7-12/h4-7,11,18H,3,8-9H2,1-2H3/t11-/m0/s1