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Stattic
CAS: 19983-44-9 | C8H5NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19983-44-9
Molecular Formula:
C8H5NO4S
Molecular Mass:
211.20 g/mol
Names and Synonyms:
Stattic
Benzo[b]thiophene, 6-nitro-, 1,1-dioxide
6-Nitrobenzo[b]thiophene 1,1-dioxide
Stattic
Identifiers:
SMILES:
O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)C=C2
InChI:
InChI=1S/C8H5NO4S/c10-9(11)7-2-1-6-3-4-14(12,13)8(6)5-7/h1-5H
Key Properties
Melting Point
187-188 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.20 g/mol | CAS Common Chemistry |
| 211.19799999999998 g/mol | RDKit | |
| 210.99392864 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 49.316200000000016 | RDKit |
