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Molecule
O-Nitrophenyl Β-D-Thiogalactoside
CAS: 1158-17-4 · C12H15NO7S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1158-17-4
- Molecular Formula
- C12H15NO7S
- Molecular Mass
- 317.32 g/mol
Identifiers
CAS Registry Number
1158-17-4
SMILES
O=[N+]([O-])c1ccccc1S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChI Key
SZAOZNVCHHBUDZ-RUXWNWLUSA-N
InChI
InChI=1S/C12H15NO7S/c14-5-7-9(15)10(16)11(17)12(20-7)21-8-4-2-1-3-6(8)13(18)19/h1-4,7,9-12,14-17H,5H2/t7-,9+,10+,11-,12+/m1/s1
Names and Synonyms
- O-Nitrophenyl Β-D-Thiogalactoside Common Name
- β-D-Galactopyranoside, 2-nitrophenyl 1-thio- Synonym
- Galactopyranoside, o-nitrophenyl 1-thio-, β-D- Synonym
- Galactopyranoside, o-nitrophenyl 1-thio- Synonym
- 2-Nitrophenyl 1-thio-β-D-galactopyranoside Synonym
- Thio-o-nitrophenyl-β-D-galactopyranoside Synonym
- o-Nitrophenyl β-D-thiogalactoside Synonym
- o-Nitrophenyl 1-thio-β-D-galactoside Synonym
- 2-Nitrophenyl-β-D-thiogalactopyranoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 317.32 g/mol | CAS Common Chemistry |
| 317.31899999999996 g/mol | RDKit | |
| 317.319 g/mol | RDKit | |
| 317.312 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C=1C=CC=CC1SC2OC(CO)C(O)C(O)C2O | CAS Common Chemistry |
| InChI | InChI=1S/C12H15NO7S/c14-5-7-9(15)10(16)11(17)12(20-7)21-8-4-2-1-3-6(8)13(18)19/h1-4,7,9-12,14-17H,5H2/t7-,9+,10+,11-,12+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SZAOZNVCHHBUDZ-RUXWNWLUSA-N | CAS Common Chemistry |
| Melting Point | 196 °C | CAS Common Chemistry |
| Name | o-Nitrophenyl β-D-thiogalactoside | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 133.29000000000002 Ų | RDKit |
| 133.29 Ų | RDKit | |
| LogP | -0.5132000000000004 | RDKit |
| -0.5132 | RDKit | |
| Molar Refractivity | 72.72060000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 317.05692282 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
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MW = 317.32 g/mol. Edit any field — others recompute live.
