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Molecule
Hoffer'S Chlorosugar
CAS: 4330-21-6 · C21H21ClO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4330-21-6
- Molecular Formula
- C21H21ClO5
- Molecular Mass
- 388.85 g/mol
Identifiers
CAS Registry Number
4330-21-6
SMILES
Cc1ccc(C(=O)OC[C@H]2O[C@H](Cl)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1
InChI Key
FJHSYOMVMMNQJQ-OTWHNJEPSA-N
InChI
InChI=1S/C21H21ClO5/c1-13-3-7-15(8-4-13)20(23)25-12-18-17(11-19(22)26-18)27-21(24)16-9-5-14(2)6-10-16/h3-10,17-19H,11-12H2,1-2H3/t17-,18+,19-/m0/s1
Names and Synonyms
- Hoffer'S Chlorosugar Synonym
- α-D-erythro-Pentofuranosyl chloride, 2-deoxy-, 3,5-bis(4-methylbenzoate) Synonym
- D-erythro-Pentofuranosyl chloride, 2-deoxy-, di-p-toluate, α- Synonym
- α-D-erythro-Pentofuranosyl chloride, 2-deoxy-, bis(4-methylbenzoate) Synonym
- p-Toluic acid, diester with 2-deoxy-α-D-erythro-pentofuranosyl chloride Synonym
- 3,5-Di-O-p-toluyl-2-deoxy-α-D-ribofuranosyl chloride Synonym
- 1-Chloro-2-deoxy-3,5-di-O-p-toluoyl-α-D-erythro-pentofuranose Synonym
- 2-Deoxy-3,5-di-O-p-toluoyl-α-D-erythro-pentofuranosyl chloride Synonym
- NSC 148837 Synonym
- Hoffer's chlorosugar Synonym
- Hoffer's α-chlorosugar Synonym
- 1-Chloro-2-deoxy-3,5-di-O-p-toluoyl-α-D-ribose Synonym
- Hoffer's sugar Synonym
- (2R,3S,5R)-5-Chloro-2-[[(4-methylbenzoyl)oxy]methyl]tetrahydrofuran-3-yl] 4-methylbenzoate Synonym
- 3,5-Di-O-toluoyl-α-1-chloro-2-deoxy-D-ribofuranose Synonym
- 1-Chloro-2-deoxy-3,5-di-O-toluoyl-a-D-ribofuranose Synonym
- 1-α-Chloro-3,5-ditoluoyl-2-deoxy-D-ribose Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 388.85 g/mol | CAS Common Chemistry |
| 388.8470000000001 g/mol | RDKit | |
| 388.847 g/mol | RDKit | |
| 388.844 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC1OC(Cl)CC1OC(=O)C2=CC=C(C=C2)C)C3=CC=C(C=C3)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H21ClO5/c1-13-3-7-15(8-4-13)20(23)25-12-18-17(11-19(22)26-18)27-21(24)16-9-5-14(2)6-10-16/h3-10,17-19H,11-12H2,1-2H3/t17-,18+,19-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FJHSYOMVMMNQJQ-OTWHNJEPSA-N | CAS Common Chemistry |
| Melting Point | 117-119 °C | CAS Common Chemistry |
| Name | Hoffer's chlorosugar | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 61.830000000000005 Ų | RDKit |
| 61.83 Ų | RDKit | |
| LogP | 4.039640000000003 | RDKit |
| 4.0396 | RDKit | |
| 4.07 | chempirical lib | |
| Molar Refractivity | 100.97500000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 388.107751452 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 388.85 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H21ClO5.
