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3-Chloro-5-Methylbenzo[B]Thiophene-2-Sulfonamide
CAS: 175203-94-8 | C9H8ClNO2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
175203-94-8
Molecular Formula:
C9H8ClNO2S2
Molecular Mass:
261.76 g/mol
Names and Synonyms:
3-Chloro-5-Methylbenzo[B]Thiophene-2-Sulfonamide
Benzo[b]thiophene-2-sulfonamide, 3-chloro-5-methyl-
3-Chloro-5-methylbenzo[b]thiophene-2-sulfonamide
Identifiers:
SMILES:
Cc1ccc2sc(S(N)(=O)=O)c(Cl)c2c1
InChI:
InChI=1S/C9H8ClNO2S2/c1-5-2-3-7-6(4-5)8(10)9(14-7)15(11,12)13/h2-4H,1H3,(H2,11,12,13)
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 | 261.76 g/mol | CAS Common Chemistry |
| 261.755 g/mol | RDKit | |
| 260.968498176 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(N)C=1SC=2C=CC(=CC2C1Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H8ClNO2S2/c1-5-2-3-7-6(4-5)8(10)9(14-7)15(11,12)13/h2-4H,1H3,(H2,11,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=QLPNFHLKDWPUQW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Chloro-5-methylbenzo[b]thiophene-2-sulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 60.160000000000004 Ų | RDKit |
| LogP | 2.5105199999999996 | RDKit |
| Molar Refractivity | 62.94520000000001 | RDKit |
