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Molecule
Benzenesulfonic Acid, 2,2′-(1,2-Ethenediyl)Bis[5-Azido-, Sodium Salt (1:2)
CAS: 2718-90-3 · C14H10N6Na2O6S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2718-90-3
- Molecular Formula
- C14H10N6Na2O6S2
- Molecular Mass
- 468.38 g/mol
Identifiers
CAS Registry Number
2718-90-3
SMILES
N#[N+]N=C1C=CC(=CC=C2C=CC(=NN=[N-])C=C2S(=O)(=O)O)C(S(=O)(=O)O)=C1.[Na].[Na]
InChI Key
RVHBUGYORUQPGK-UHFFFAOYSA-N
InChI
InChI=1S/C14H10N6O6S2.2Na/c15-19-17-11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(18-20-16)8-14(10)28(24,25)26;;/h1-8H,(H,21,22,23)(H,24,25,26);;
Names and Synonyms
- Benzenesulfonic Acid, 2,2′-(1,2-Ethenediyl)Bis[5-Azido-, Sodium Salt (1:2) Systematic Name
- Benzenesulfonic acid, 2,2′-(1,2-ethenediyl)bis[5-azido-, sodium salt (1:2) Synonym
- 2,2′-Stilbenedisulfonic acid, 4,4′-diazido-, disodium salt Synonym
- Benzenesulfonic acid, 2,2′-(1,2-ethenediyl)bis[5-azido-, disodium salt Synonym
- 4,4′-Diazidostilbene-2,2′-disulfonic acid sodium salt Synonym
- Sodium 4,4′-bisazido-2,2′-stilbenedisulfonate Synonym
- Sodium 4,4′-diazido-2,2′-stilbenedisulfonate Synonym
- Disodium 4,4′-diazidostilbene-2,2′-disulfonate Synonym
- SCL 14 Synonym
- 4,4′-Diazidostilbene-2,2′-disulfonic acid disodium salt Synonym
- A 066 Synonym
- DAS Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 468.38 g/mol | CAS Common Chemistry |
| 468.3840000000001 g/mol | RDKit | |
| 468.384 g/mol | RDKit | |
| 470.386 g/mol | chempirical lib | |
| Canonical SMILES | [Na].[N-]=[N+]=NC1=CC=C(C=CC2=CC=C(N=[N+]=[N-])C=C2S(=O)(=O)O)C(=C1)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C14H10N6O6S2.2Na/c15-19-17-11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(18-20-16)8-14(10)28(24,25)26;;/h1-8H,(H,21,22,23)(H,24,25,26);; | CAS Common Chemistry |
| InChI Key | InChIKey=RVHBUGYORUQPGK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenesulfonic acid, 2,2′-(1,2-ethenediyl)bis[5-azido-, sodium salt (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 196.26999999999995 Ų | RDKit |
| 196.27 Ų | RDKit | |
| LogP | 1.3472800000000003 | RDKit |
| 1.3473 | RDKit | |
| Molar Refractivity | 110.95820000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 467.9898625999998 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 |
|---|
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 = 468.38 g/mol. Edit any field — others recompute live.
