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Molecule
3-Chloro-5-Methylbenzo[B]Thiophene-2-Sulfonamide
CAS: 175203-94-8 · C9H8ClNO2S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 175203-94-8
- Molecular Formula
- C9H8ClNO2S2
- Molecular Mass
- 261.76 g/mol
Identifiers
CAS Registry Number
175203-94-8
SMILES
Cc1ccc2sc(S(N)(=O)=O)c(Cl)c2c1
InChI Key
QLPNFHLKDWPUQW-UHFFFAOYSA-N
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)
Names and Synonyms
- 3-Chloro-5-Methylbenzo[B]Thiophene-2-Sulfonamide Synonym
- Benzo[b]thiophene-2-sulfonamide, 3-chloro-5-methyl- Synonym
- 3-Chloro-5-methylbenzo[b]thiophene-2-sulfonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 261.76 g/mol | CAS Common Chemistry |
| 261.755 g/mol | RDKit | |
| 263.631 g/mol | chempirical lib | |
| 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 |
| 60.16 Ų | RDKit | |
| LogP | 2.5105199999999996 | RDKit |
| 2.5105 | RDKit | |
| Molar Refractivity | 62.94520000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| Exact Mass | 260.968498176 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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0 ppm
| 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.
External Resources
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MW = 261.76 g/mol. Edit any field — others recompute live.
