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Molecule
1H-Benzimidazole-2-Sulfonic Acid
CAS: 40828-54-4 · C7H6N2O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 40828-54-4
- Molecular Formula
- C7H6N2O3S
- Molecular Mass
- 198.20 g/mol
Identifiers
CAS Registry Number
40828-54-4
SMILES
O=S(=O)(O)c1nc2ccccc2[nH]1
InChI Key
GWXQTTKUYBEZBP-UHFFFAOYSA-N
InChI
InChI=1S/C7H6N2O3S/c10-13(11,12)7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,9)(H,10,11,12)
Names and Synonyms
- 1H-Benzimidazole-2-Sulfonic Acid Systematic Name
- 1H-Benzimidazole-2-sulfonic acid Synonym
- 2-Benzimidazolesulfonic acid Synonym
- 1H-Benzoimidazole-2-sulfonic acid Synonym
- 1H-1,3-Benzodiazole-2-sulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.20 g/mol | CAS Common Chemistry |
| 198.20300000000003 g/mol | RDKit | |
| 198.203 g/mol | RDKit | |
| 198.196 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)C1=NC=2C=CC=CC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6N2O3S/c10-13(11,12)7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,9)(H,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=GWXQTTKUYBEZBP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 365 °C | CAS Common Chemistry |
| Name | 1H-Benzimidazole-2-sulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 83.05000000000001 Ų | RDKit |
| 83.05 Ų | RDKit | |
| LogP | 0.8096000000000001 | RDKit |
| 0.8096 | RDKit | |
| Molar Refractivity | 45.908300000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 198.009913052 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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MW = 198.20 g/mol. Edit any field — others recompute live.
