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1-[3-(4-chlorophenyl)sulfonyl-2,5-dimethyl-phenyl]sulfonylisonipecotic acid
SpectraBase Compound ID B5p8gljt1Hs
InChI InChI=1S/C20H22ClNO6S2/c1-13-11-18(29(25,26)17-5-3-16(21)4-6-17)14(2)19(12-13)30(27,28)22-9-7-15(8-10-22)20(23)24/h3-6,11-12,15H,7-10H2,1-2H3,(H,23,24)
InChIKey AVLKZZXTUYLJCS-UHFFFAOYSA-N
Mol Weight 471.97 g/mol
Molecular Formula C20H22ClNO6S2
Exact Mass 471.057707 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 7t4mudQZVFG
Name 1-[3-(4-chlorophenyl)sulfonyl-2,5-dimethyl-phenyl]sulfonylisonipecotic acid
Alternate Name(s) 1-[3-(4-chlorophenyl)sulfonyl-2,5-dimethyl-phenyl]sulfonylpiperidine-4-carboxylic acid 1-[3-(4-chlorophenyl)sulfonyl-2,5-dimethylphenyl]sulfonyl-4-piperidinecarboxylic acid
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Formula C20H22ClNO6S2
InChI InChI=1S/C20H22ClNO6S2/c1-13-11-18(29(25,26)17-5-3-16(21)4-6-17)14(2)19(12-13)30(27,28)22-9-7-15(8-10-22)20(23)24/h3-6,11-12,15H,7-10H2,1-2H3,(H,23,24)
InChIKey AVLKZZXTUYLJCS-UHFFFAOYSA-N
Molecular Weight 471.970 g/mol
SMILES OC(C1CCN(S(c2c(c(S(c3ccc(cc3)Cl)(=O)=O)cc(c2)C)C)(=O)=O)CC1)=O
SPLASH splash10-004i-7910000000-46aae3116d83a31c4cc5
Wiley ID 1461426