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Molecule
3-Acetyl-5-Chloro-2-Thiophenesulfonamide
CAS: 160982-10-5 · C6H6ClNO3S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 160982-10-5
- Molecular Formula
- C6H6ClNO3S2
- Molecular Mass
- 239.71 g/mol
Identifiers
CAS Registry Number
160982-10-5
SMILES
CC(=O)c1cc(Cl)sc1S(N)(=O)=O
InChI Key
ODLFFSHLXVZFPY-UHFFFAOYSA-N
InChI
InChI=1S/C6H6ClNO3S2/c1-3(9)4-2-5(7)12-6(4)13(8,10)11/h2H,1H3,(H2,8,10,11)
Names and Synonyms
- 3-Acetyl-5-Chloro-2-Thiophenesulfonamide Synonym
- 2-Thiophenesulfonamide, 3-acetyl-5-chloro- Synonym
- 3-Acetyl-5-chloro-2-thiophenesulfonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 239.71 g/mol | CAS Common Chemistry |
| 239.70499999999998 g/mol | RDKit | |
| 239.705 g/mol | RDKit | |
| 241.581 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C=1C=C(Cl)SC1S(=O)(=O)N)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H6ClNO3S2/c1-3(9)4-2-5(7)12-6(4)13(8,10)11/h2H,1H3,(H2,8,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=ODLFFSHLXVZFPY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Acetyl-5-chloro-2-thiophenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 77.23 Ų | RDKit |
| LogP | 1.2514999999999996 | RDKit |
| 1.2515 | RDKit | |
| 1.36 | chempirical lib | |
| Molar Refractivity | 50.706700000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| Exact Mass | 238.947762732 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 239.71 g/mol. Edit any field — others recompute live.
