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Molecule
5-(2,4-Disulfophenyl)-2-(4-Iodophenyl)-3-(4-Nitrophenyl)-2H-Tetrazolium Inner Salt Sodium Salt (1:1)
CAS: 150849-52-8 · C19H12IN5NaO8S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 150849-52-8
- Molecular Formula
- C19H12IN5NaO8S2
- Molecular Mass
- 652.36 g/mol
Identifiers
CAS Registry Number
150849-52-8
SMILES
O=[N+]([O-])c1ccc(-[n+]2nc(-c3ccc(S(=O)(=O)O)cc3S(=O)(=O)[O-])nn2-c2ccc(I)cc2)cc1.[Na]
InChI Key
XNCFFHPDHZIISK-UHFFFAOYSA-N
InChI
InChI=1S/C19H12IN5O8S2.Na/c20-12-1-3-13(4-2-12)23-21-19(22-24(23)14-5-7-15(8-6-14)25(26)27)17-10-9-16(34(28,29)30)11-18(17)35(31,32)33;/h1-11H,(H-,28,29,30,31,32,33);
Names and Synonyms
- 5-(2,4-Disulfophenyl)-2-(4-Iodophenyl)-3-(4-Nitrophenyl)-2H-Tetrazolium Inner Salt Sodium Salt (1:1) Systematic Name
- 2H-Tetrazolium, 5-(2,4-disulfophenyl)-2-(4-iodophenyl)-3-(4-nitrophenyl)-, inner salt, sodium salt (1:1) Synonym
- 2H-Tetrazolium, 5-(2,4-disulfophenyl)-2-(4-iodophenyl)-3-(4-nitrophenyl)-, inner salt, sodium salt Synonym
- 5-(2,4-Disulfophenyl)-2-(4-iodophenyl)-3-(4-nitrophenyl)-2H-tetrazolium inner salt sodium salt (1:1) Synonym
- WST 1 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 652.36 g/mol | CAS Common Chemistry |
| 652.3600000000001 g/mol | RDKit | |
| 653.354 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=N(=O)C=1C=CC(=CC1)[N+]2=NC(=NN2C3=CC=C(I)C=C3)C=4C=CC(=CC4S(=O)(=O)[O-])S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C19H12IN5O8S2.Na/c20-12-1-3-13(4-2-12)23-21-19(22-24(23)14-5-7-15(8-6-14)25(26)27)17-10-9-16(34(28,29)30)11-18(17)35(31,32)33;/h1-11H,(H-,28,29,30,31,32,33); | CAS Common Chemistry |
| InChI Key | InChIKey=XNCFFHPDHZIISK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-(2,4-Disulfophenyl)-2-(4-iodophenyl)-3-(4-nitrophenyl)-2H-tetrazolium inner salt sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| 9 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 189.3 Ų | RDKit |
| LogP | 1.4937999999999998 | RDKit |
| 1.4938 | RDKit | |
| Molar Refractivity | 131.23019999999994 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 651.906971624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 652.36 g/mol. Edit any field — others recompute live.
