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Molecule
4-Acetamidobenzenesulfonyl Chloride
CAS: 121-60-8 · C8H8ClNO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 121-60-8
- Molecular Formula
- C8H8ClNO3S
- Molecular Mass
- 233.68 g/mol
Identifiers
CAS Registry Number
121-60-8
SMILES
CC(O)=Nc1ccc(S(=O)(=O)Cl)cc1
InChI Key
GRDXCFKBQWDAJH-UHFFFAOYSA-N
InChI
InChI=1S/C8H8ClNO3S/c1-6(11)10-7-2-4-8(5-3-7)14(9,12)13/h2-5H,1H3,(H,10,11)
Names and Synonyms
- 4-Acetamidobenzenesulfonyl Chloride Synonym
- Benzenesulfonyl chloride, 4-(acetylamino)- Synonym
- Sulfanilyl chloride, N-acetyl- Synonym
- 4-(Acetylamino)benzenesulfonyl chloride Synonym
- Acetanilide-p-sulfonyl chloride Synonym
- p-(Acetylamino)benzenesulfonyl chloride Synonym
- ASC Synonym
- Dagenan chloride Synonym
- 4-Acetamidophenylsulfonyl chloride Synonym
- N4-Acetylsulfanilyl chloride Synonym
- p-Acetamidobenzenesulfonyl chloride Synonym
- 4′-(Chlorosulfonyl)acetanilide Synonym
- p-Acetamidophenylsulfonyl chloride Synonym
- 4-Acetamidobenzenesulfonyl chloride Synonym
- 4-Chlorosulfonylacetanilide Synonym
- p-(Chlorosulfonyl)acetanilide Synonym
- N-Acetylsulfanilyl chloride Synonym
- 4-(Acetylamino)phenylsulfonyl chloride Synonym
- N-Acetyl-p-aminobenzenesulfonyl chloride Synonym
- NSC 127860 Synonym
- 4-Acetamidobenzene-1-sulfonyl chloride Synonym
- N-(4-Chlorosulfonylphenyl)acetamide Synonym
- p-Acetylaminophenylsulfonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 233.68 g/mol | CAS Common Chemistry |
| 233.676 g/mol | RDKit | |
| 233.666 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC1=CC=C(C=C1)S(=O)(=O)Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8ClNO3S/c1-6(11)10-7-2-4-8(5-3-7)14(9,12)13/h2-5H,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=GRDXCFKBQWDAJH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 149 °C | CAS Common Chemistry |
| Name | 4-Acetamidobenzenesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.73 Ų | RDKit |
| LogP | 2.2220000000000004 | RDKit |
| 2.222 | RDKit | |
| Molar Refractivity | 54.87860000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 232.991341796 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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| 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.
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MW = 233.68 g/mol. Edit any field — others recompute live.
