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Molecule
Glucoraphanin
CAS: 21414-41-5 · C12H23NO10S3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 21414-41-5
- Molecular Formula
- C12H23NO10S3
- Molecular Mass
- 437.51 g/mol
Identifiers
CAS Registry Number
21414-41-5
SMILES
CS(=O)CCCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI Key
GMMLNKINDDUDCF-SISVVIKZSA-N
InChI
InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/t7-,9-,10+,11-,12+,25?/m1/s1
Names and Synonyms
- Glucoraphanin Synonym
- β-D-Glucopyranose, 1-thio-, 1-[5-(methylsulfinyl)-N-(sulfooxy)pentanimidate] Synonym
- Glucopyranose, 1-thio-, 1-[5-(methylsulfinyl)valerohydroximate] NO-(hydrogen sulfate), β-D- Synonym
- Glucoraphanin Synonym
- 4-Methylsulfinylbutyl glucosinolate Synonym
- Glucorafanin Synonym
- Sulforaphane glucosinolate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 437.51 g/mol | CAS Common Chemistry |
| 437.5140000000001 g/mol | RDKit | |
| 437.514 g/mol | RDKit | |
| 437.493 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Glucoraphanin | CAS Common Chemistry |
| Canonical SMILES | O=S(C)CCCCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/t7-,9-,10+,11-,12+,25?/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GMMLNKINDDUDCF-SISVVIKZSA-N | CAS Common Chemistry |
| Name | Glucoraphanin | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 183.17999999999998 Ų | RDKit |
| 183.18 Ų | RDKit | |
| LogP | -1.7987999999999973 | RDKit |
| -1.7988 | RDKit | |
| Molar Refractivity | 94.21120000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9167 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 437.0484089359999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 437.51 g/mol. Edit any field — others recompute live.
