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Spectral Data   Additional Data   Download  
Molecule
70034986
Chemical name(s)
Double bond configurations specified for the bond from: 3 to 4
Chemical formulaC12H12O3S
Molecular weight236.288
Number of double bond equivalents (DBEs)7.0
Number of all rings, size of smallest set of smallest rings3, 2
Canonical name(s)
CAS-Number
Additional information wikidata;
Links from Unichem: Nikkaji;PubChem Compounds;ZINC
Molecule keywords
DOI
13C Spectrum
70036117 Rating: 10
Type13C
Prediction conditions
ProgramACD/Labs C+H NMR Predictors and DB, 2020.1.0
Literature
Additional commentsID: 31307; SMILES_ID: Q104945200_423617; multplicities generated from proton count
Additional information
Spectrum categoriesacd_lotusv7



Spectral Data   Additional Data   Download  
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
Prediction 0
acd_lotusv7
1 Q 16.40 16.65
3 S 154.80 155.45
4 S 128.70 112.26
5 Q 18.57 15.73
6 S 162.17 162.52
9 S 145.22 137.88
10 S 144.25 141.71
12 D 124.82 117.54
13 D 127.37 128.03
14 S 137.37 126.77
15 Q 20.05 20.32
16 S 130.16 122.43






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