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Molecule
4-Bromo-1-Tosyl-1H-Pyrrolo[2,3-B]Pyridine
CAS: 348640-07-3 · C14H11BrN2O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 348640-07-3
- Molecular Formula
- C14H11BrN2O2S
- Molecular Mass
- 351.23 g/mol
Identifiers
CAS Registry Number
348640-07-3
SMILES
Cc1ccc(S(=O)(=O)n2ccc3c(Br)ccnc32)cc1
InChI Key
JNQDFMCSRQUCQM-UHFFFAOYSA-N
InChI
InChI=1S/C14H11BrN2O2S/c1-10-2-4-11(5-3-10)20(18,19)17-9-7-12-13(15)6-8-16-14(12)17/h2-9H,1H3
Names and Synonyms
- 4-Bromo-1-Tosyl-1H-Pyrrolo[2,3-B]Pyridine Synonym
- 1H-Pyrrolo[2,3-b]pyridine, 4-bromo-1-[(4-methylphenyl)sulfonyl]- Synonym
- 4-Bromo-1-[(4-methylphenyl)sulfonyl]-1H-pyrrolo[2,3-b]pyridine Synonym
- 4-Bromo-1-tosyl-1H-pyrrolo[2,3-b]pyridine Synonym
- 4-Bromo-1-((4-methylphenyl)sulfonyl)pyrrolo[2,3-b]pyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 351.23 g/mol | CAS Common Chemistry |
| 351.225 g/mol | RDKit | |
| 352.226 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(C1=CC=C(C=C1)C)N2C=CC=3C(Br)=CC=NC32 | CAS Common Chemistry |
| InChI | InChI=1S/C14H11BrN2O2S/c1-10-2-4-11(5-3-10)20(18,19)17-9-7-12-13(15)6-8-16-14(12)17/h2-9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JNQDFMCSRQUCQM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromo-1-tosyl-1H-pyrrolo[2,3-b]pyridine | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 51.96 Ų | RDKit |
| LogP | 3.3442200000000017 | RDKit |
| 3.3442 | RDKit | |
| Molar Refractivity | 81.19580000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| Exact Mass | 349.972460692 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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.
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MW = 351.23 g/mol. Edit any field — others recompute live.
