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Molecule
1H-Benzimidazole-5-Sulfonic Acid, 2,3-Dihydro-2-Thioxo-, Sodium Salt, Hydrate (1:1:2)
CAS: 207511-11-3 · C7H10N2NaO5S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 207511-11-3
- Molecular Formula
- C7H10N2NaO5S2
- Molecular Mass
- 289.29 g/mol
Identifiers
CAS Registry Number
207511-11-3
SMILES
O.O.O=S(=O)(O)c1ccc2nc(S)[nH]c2c1.[Na]
InChI Key
IQEGYAWQFBUZJI-UHFFFAOYSA-N
InChI
InChI=1S/C7H6N2O3S2.Na.2H2O/c10-14(11,12)4-1-2-5-6(3-4)9-7(13)8-5;;;/h1-3H,(H2,8,9,13)(H,10,11,12);;2*1H2
Names and Synonyms
- 1H-Benzimidazole-5-Sulfonic Acid, 2,3-Dihydro-2-Thioxo-, Sodium Salt, Hydrate (1:1:2) Synonym
- 1H-Benzimidazole-5-sulfonic acid, 2,3-dihydro-2-thioxo-, sodium salt, hydrate (1:1:2) Synonym
- 1H-Benzimidazole-5-sulfonic acid, 2,3-dihydro-2-thioxo-, monosodium salt, dihydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 289.29 g/mol | CAS Common Chemistry |
| 291.292 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)C1=CC=C2NC(=S)NC2=C1.O | CAS Common Chemistry |
| InChI | InChI=1S/C7H6N2O3S2.Na.2H2O/c10-14(11,12)4-1-2-5-6(3-4)9-7(13)8-5;;;/h1-3H,(H2,8,9,13)(H,10,11,12);;2*1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IQEGYAWQFBUZJI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1H-Benzimidazole-5-sulfonic acid, 2,3-dihydro-2-thioxo-, sodium salt, hydrate (1:1:2) | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 146.04999999999998 Ų | RDKit |
| 146.05 Ų | RDKit | |
| 154.49 Ų | chempirical lib | |
| LogP | -0.9319000000000004 | RDKit |
| -0.9319 | RDKit | |
| Molar Refractivity | 66.14190000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 288.9928827 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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.
External Resources
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MW = 289.29 g/mol. Edit any field — others recompute live.
