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Toluene-4-sulfonic acid-4-(methyl-toluene-4-sulfonyl-amino)-butyl ester

View entire compound with spectra: 2 NMR

Toluene-4-sulfonic acid-4-(methyl-toluene-4-sulfonyl-amino)-butyl ester
SpectraBase Compound ID K0piZ4vQqV1
InChI InChI=1S/C18H23NO5S2/c1-15-5-9-17(10-6-15)25(20,21)19-13-3-4-14-24-26(22,23)18-11-7-16(2)8-12-18/h5-12,19H,3-4,13-14H2,1-2H3
InChIKey QBHFPNQNXJIBIY-UHFFFAOYSA-N
Mol Weight 397.5 g/mol
Molecular Formula C18H23NO5S2
Exact Mass 397.101765 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID DPZGm92PDZ9
Name Toluene-4-sulfonic acid-4-(methyl-toluene-4-sulfonyl-amino)-butyl ester
Comments Computed using HOSE algorithm
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Exact Mass 397.101765188 u
Formula C18H23NO5S2
InChI InChI=1S/C18H23NO5S2/c1-15-5-9-17(10-6-15)25(20,21)19-13-3-4-14-24-26(22,23)18-11-7-16(2)8-12-18/h5-12,19H,3-4,13-14H2,1-2H3
InChIKey QBHFPNQNXJIBIY-UHFFFAOYSA-N
Molecular Weight 397.504 g/mol
SMILES c1(ccc(cc1)C)S(=O)(NCCCCOS(=O)(c1ccc(cc1)C)=O)=O