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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
Loading 3D structure...
Basic Information
CAS Registry Number:
207511-11-3
Molecular Formula:
C7H10N2NaO5S2
Molecular Mass:
289.29 g/mol
Names and Synonyms:
1H-Benzimidazole-5-Sulfonic Acid, 2,3-Dihydro-2-Thioxo-, Sodium Salt, Hydrate (1:1:2)
1H-Benzimidazole-5-sulfonic acid, 2,3-dihydro-2-thioxo-, sodium salt, hydrate (1:1:2)
1H-Benzimidazole-5-sulfonic acid, 2,3-dihydro-2-thioxo-, monosodium salt, dihydrate
Identifiers:
SMILES:
O.O.O=S(=O)(O)c1ccc2nc(S)[nH]c2c1.[Na]
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 289.29 g/mol | CAS Common Chemistry |
| 288.9928827 g/mol | RDKit | |
| 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 |
| LogP | -0.9319000000000004 | RDKit |
| Molar Refractivity | 66.14190000000002 | RDKit |
