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Molecule
2-(4-Aminophenyl)-6-Methyl-7-Benzothiazolesulfonic Acid
CAS: 130-17-6 · C14H12N2O3S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 130-17-6
- Molecular Formula
- C14H12N2O3S2
- Molecular Mass
- 320.40 g/mol
Identifiers
CAS Registry Number
130-17-6
SMILES
Cc1ccc2nc(-c3ccc(N)cc3)sc2c1S(=O)(=O)O
InChI Key
KGZUHYIHYBDNLC-UHFFFAOYSA-N
InChI
InChI=1S/C14H12N2O3S2/c1-8-2-7-11-12(13(8)21(17,18)19)20-14(16-11)9-3-5-10(15)6-4-9/h2-7H,15H2,1H3,(H,17,18,19)
Names and Synonyms
- 2-(4-Aminophenyl)-6-Methyl-7-Benzothiazolesulfonic Acid Synonym
- 7-Benzothiazolesulfonic acid, 2-(4-aminophenyl)-6-methyl- Synonym
- 7-Benzothiazolesulfonic acid, 2-(p-aminophenyl)-6-methyl- Synonym
- 2-(4-Aminophenyl)-6-methyl-7-benzothiazolesulfonic acid Synonym
- 2-(p-Aminophenyl)-6-methyl-7-benzothiazolesulfonic acid Synonym
- Dehydrothio-p-toluidinesulfonic acid Synonym
- p-(6-Methyl-7-sulfobenzothiazole)aniline Synonym
- 2-(4′-Aminophenyl)-6-methylbenzothiazole-7-sulfonic acid Synonym
- NSC 203387 Synonym
- NSC 44566 Synonym
- 2-(4-Aminophenyl)-6-methylbenzothiazolesulfonic acid Synonym
- 2-(4-Aminophenyl)-6-methylbenzothiazole-7-sulphonic acid Synonym
- 2-(4-Aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 320.40 g/mol | CAS Common Chemistry |
| 320.39500000000004 g/mol | RDKit | |
| 320.395 g/mol | RDKit | |
| 322.274 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)C=1C=2SC(=NC2C=CC1C)C3=CC=C(N)C=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C14H12N2O3S2/c1-8-2-7-11-12(13(8)21(17,18)19)20-14(16-11)9-3-5-10(15)6-4-9/h2-7H,15H2,1H3,(H,17,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=KGZUHYIHYBDNLC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 319 °C | CAS Common Chemistry |
| Name | 2-(4-Aminophenyl)-6-methyl-7-benzothiazolesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 93.28 Ų | RDKit |
| LogP | 3.10062 | RDKit |
| 3.1006 | RDKit | |
| Molar Refractivity | 84.02000000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| Exact Mass | 320.0289342439999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 320.40 g/mol. Edit any field — others recompute live.
