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Molecule
Ensulizole
CAS: 27503-81-7 · C13H10N2O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27503-81-7
- Molecular Formula
- C13H10N2O3S
- Molecular Mass
- 274.30 g/mol
Identifiers
CAS Registry Number
27503-81-7
SMILES
O=S(=O)(O)c1ccc2nc(-c3ccccc3)[nH]c2c1
InChI Key
UVCJGUGAGLDPAA-UHFFFAOYSA-N
InChI
InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18)
Names and Synonyms
- Ensulizole Common Name
- 1H-Benzimidazole-6-sulfonic acid, 2-phenyl- Synonym
- 5-Benzimidazolesulfonic acid, 2-phenyl- Synonym
- 1H-Benzimidazole-5-sulfonic acid, 2-phenyl- Synonym
- 2-Phenyl-1H-benzimidazole-6-sulfonic acid Synonym
- 2-Phenylbenzimidazole-5-sulfonic acid Synonym
- Eusolex 232 Synonym
- 2-Phenyl-5-sulfobenzimidazole Synonym
- Novantisol Synonym
- Parsol HS Synonym
- Neo Heliopan Hydro Synonym
- Ensulizole Synonym
- Phenylbenzimidazolesulfonic acid Synonym
- 2-Phenyl-1H-benzimidazole-5-sulfonic acid Synonym
- UV-T Synonym
- 2-Phenylbenzimidazole-6-sulfonic acid Synonym
- 2-Phenyl-3H-benzimidazole-5-sulfonic acid Synonym
- 2-Phenyl-1H-1,3-benzodiazole-6-sulfonic acid Synonym
- 2-Phenyl-1H-benzoimidazole-5-sulfonic acid Synonym
- 2-Phenyl-1H-benzo[d]imidazole-5-sulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 274.30 g/mol | CAS Common Chemistry |
| 274.30100000000004 g/mol | RDKit | |
| 274.301 g/mol | RDKit | |
| 275.302 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ensulizole | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(O)C1=CC=C2N=C(NC2=C1)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=UVCJGUGAGLDPAA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Phenylbenzimidazole-5-sulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 83.05000000000001 Ų | RDKit |
| 83.05 Ų | RDKit | |
| LogP | 2.4766000000000004 | RDKit |
| 2.4766 | RDKit | |
| Molar Refractivity | 71.34430000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 274.04121318 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 274.30 g/mol. Edit any field — others recompute live.
