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4-[formyl-[(E)-4-(4-methylphenyl)sulfonylbut-2-enyl]amino]-3-iodobenzoic acid methyl ester
SpectraBase Compound ID 29Fw2Gc98Oo
InChI InChI=1S/C20H20INO5S/c1-15-5-8-17(9-6-15)28(25,26)12-4-3-11-22(14-23)19-10-7-16(13-18(19)21)20(24)27-2/h3-10,13-14H,11-12H2,1-2H3/b4-3+
InChIKey RVFGJANBIPYONX-ONEGZZNKSA-N
Mol Weight 513.35 g/mol
Molecular Formula C20H20INO5S
Exact Mass 513.010689 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID GxDYzDDIF17
Name 4-[formyl-[(E)-4-(4-methylphenyl)sulfonylbut-2-enyl]amino]-3-iodobenzoic acid methyl ester
Alternate Name(s) 4-[formyl-[(E)-4-tosylbut-2-enyl]amino]-3-iodo-benzoic acid methyl ester Methyl 3-iodanyl-4-[methanoyl-[(E)-4-(4-methylphenyl)sulfonylbut-2-enyl]amino]benzoate Methyl 4-[formyl-[(E)-4-(4-methylphenyl)sulfonylbut-2-enyl]amino]-3-iodobenzoate Methyl 4-[formyl-[(E)-4-(p-tolylsulfonyl)but-2-enyl]amino]-3-iodo-benzoate
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Formula C20H20INO5S
InChI InChI=1S/C20H20INO5S/c1-15-5-8-17(9-6-15)28(25,26)12-4-3-11-22(14-23)19-10-7-16(13-18(19)21)20(24)27-2/h3-10,13-14H,11-12H2,1-2H3/b4-3+
InChIKey RVFGJANBIPYONX-ONEGZZNKSA-N
Molecular Weight 513.346 g/mol
SMILES c1(S(=O)(=O)C\C=C\CN(c2c(cc(C(=O)OC)cc2)I)C=O)ccc(cc1)C
SPLASH splash10-0ue9-0095000000-a9111694f2a40598f4f2
Source of Spectrum F-68-2231-28
Wiley ID 1571999