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Molecule
Sinigrin
CAS: 3952-98-5 · C10H17KNO9S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3952-98-5
- Molecular Formula
- C10H17KNO9S2
- Molecular Mass
- 398.48 g/mol
Identifiers
CAS Registry Number
3952-98-5
SMILES
C=CCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.[K]
InChI Key
CRISREJYBIDTLU-XNTWFIRCSA-N
InChI
InChI=1S/C10H17NO9S2.K/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10;/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18);/t5-,7-,8+,9-,10+;/m1./s1
Names and Synonyms
- Sinigrin Synonym
- β-D-Glucopyranose, 1-thio-, 1-[N-(sulfooxy)-3-butenimidate], potassium salt (1:1) Synonym
- Sinigrin Synonym
- Glucopyranose, 1-thio-, 1-(3-butenohydroximate) NO-(hydrogen sulfate), monopotassium salt, β-D- Synonym
- β-D-Glucopyranose, 1-thio-, 1-[N-(sulfooxy)-3-butenimidate], monopotassium salt Synonym
- Glucopyranose, 1-thio-, 1-(3-butenoate), oxime, O-sulfate, potassium salt, β-D- Synonym
- Allyl glucosinolate potassium Synonym
- 2-Propenyl glucosinolate Synonym
- Sinigrine Synonym
- NSC 407279 Synonym
- NSC 90774 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 398.48 g/mol | CAS Common Chemistry |
| 398.476 g/mol | RDKit | |
| 399.47 g/mol | chempirical lib | |
| Canonical SMILES | [K].O=S(=O)(O)ON=C(SC1OC(CO)C(O)C(O)C1O)CC=C | CAS Common Chemistry |
| InChI | InChI=1S/C10H17NO9S2.K/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10;/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18);/t5-,7-,8+,9-,10+;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CRISREJYBIDTLU-XNTWFIRCSA-N | CAS Common Chemistry |
| Melting Point | 127 °C | CAS Common Chemistry |
| Name | Sinigrin | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 166.10999999999999 Ų | RDKit |
| 166.11 Ų | RDKit | |
| LogP | -2.152299999999999 | RDKit |
| -2.1523 | RDKit | |
| Molar Refractivity | 81.99480000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7 | RDKit |
| Exact Mass | 397.99817980399996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 398.48 g/mol. Edit any field — others recompute live.
