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Molecule
D-Glucose, 2-Deoxy-2-(Sulfoamino)-, Sodium Salt (1:1)
CAS: 38899-05-7 · C6H13NNaO8S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 38899-05-7
- Molecular Formula
- C6H13NNaO8S
- Molecular Mass
- 282.23 g/mol
Identifiers
CAS Registry Number
38899-05-7
SMILES
O=C[C@H](NS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO.[Na]
InChI Key
WIHMWELZJKBECO-BTVCFUMJSA-N
InChI
InChI=1S/C6H13NO8S.Na/c8-1-3(7-16(13,14)15)5(11)6(12)4(10)2-9;/h1,3-7,9-12H,2H2,(H,13,14,15);/t3-,4+,5+,6+;/m0./s1
Names and Synonyms
- D-Glucose, 2-Deoxy-2-(Sulfoamino)-, Sodium Salt (1:1) Synonym
- D-Glucose, 2-deoxy-2-(sulfoamino)-, sodium salt (1:1) Synonym
- D-Glucose, 2-deoxy-2-(sulfoamino)-, monosodium salt Synonym
- Glucosamine, N-sulfo-, sodium salt Synonym
- 2-Deoxy-2-sulfoamino-D-glucose sodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 282.23 g/mol | CAS Common Chemistry |
| 282.226 g/mol | RDKit | |
| 283.227 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=CC(NS(=O)(=O)O)C(O)C(O)C(O)CO | CAS Common Chemistry |
| InChI | InChI=1S/C6H13NO8S.Na/c8-1-3(7-16(13,14)15)5(11)6(12)4(10)2-9;/h1,3-7,9-12H,2H2,(H,13,14,15);/t3-,4+,5+,6+;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WIHMWELZJKBECO-BTVCFUMJSA-N | CAS Common Chemistry |
| Name | D-Glucose, 2-deoxy-2-(sulfoamino)-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 164.39 Ų | RDKit |
| LogP | -4.359499999999996 | RDKit |
| -4.3595 | RDKit | |
| Molar Refractivity | 55.39650000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 282.02595665600006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
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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 = 282.23 g/mol. Edit any field — others recompute live.
