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Molecule
Stattic
CAS: 19983-44-9 · C8H5NO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19983-44-9
- Molecular Formula
- C8H5NO4S
- Molecular Mass
- 211.20 g/mol
Identifiers
CAS Registry Number
19983-44-9
SMILES
O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)C=C2
InChI Key
ZRRGOUHITGRLBA-UHFFFAOYSA-N
InChI
InChI=1S/C8H5NO4S/c10-9(11)7-2-1-6-3-4-14(12,13)8(6)5-7/h1-5H
Names and Synonyms
- Stattic Common Name
- Benzo[b]thiophene, 6-nitro-, 1,1-dioxide Synonym
- 6-Nitrobenzo[b]thiophene 1,1-dioxide Synonym
- Stattic Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.20 g/mol | CAS Common Chemistry |
| 211.19799999999998 g/mol | RDKit | |
| 211.198 g/mol | RDKit | |
| 211.191 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C=1C=CC=2C=CS(=O)(=O)C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H5NO4S/c10-9(11)7-2-1-6-3-4-14(12,13)8(6)5-7/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=ZRRGOUHITGRLBA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 187-188 °C | CAS Common Chemistry |
| Name | Stattic | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 77.28 Ų | RDKit |
| LogP | 1.3528000000000002 | RDKit |
| 1.3528 | RDKit | |
| Molar Refractivity | 49.316200000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 210.99392864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 211.20 g/mol. Edit any field — others recompute live.
