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Butane-1,4-diol bis(p-toluene-1,4-sulfonate)

View entire compound with spectra: 1 NMR, and 1 MS (GC)

Butane-1,4-diol bis(p-toluene-1,4-sulfonate)
SpectraBase Compound ID 79jh6KuZkI5
InChI InChI=1S/C18H22O6S2/c1-15-5-9-17(10-6-15)25(19,20)23-13-3-4-14-24-26(21,22)18-11-7-16(2)8-12-18/h5-12H,3-4,13-14H2,1-2H3
InChIKey FSQYJJHVABILHQ-UHFFFAOYSA-N
Mol Weight 398.49 g/mol
Molecular Formula C18H22O6S2
Exact Mass 398.085781 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 3L0M8S35Rli
Name Butane-1,4-diol bis(p-toluene-1,4-sulfonate)
Comments Computed using HOSE algorithm
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Exact Mass 398.085780770 u
Formula C18H22O6S2
InChI InChI=1S/C18H22O6S2/c1-15-5-9-17(10-6-15)25(19,20)23-13-3-4-14-24-26(21,22)18-11-7-16(2)8-12-18/h5-12H,3-4,13-14H2,1-2H3
InChIKey FSQYJJHVABILHQ-UHFFFAOYSA-N
Molecular Weight 398.488 g/mol
SMILES C1=C(C=CC(=C1)C)S(OCCCCOS(C1=CC=C(C=C1)C)(=O)=O)(=O)=O