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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
Names and Synonyms:
4-Acetamidobenzenesulfonyl Chloride
Benzenesulfonyl chloride, 4-(acetylamino)-
Sulfanilyl chloride, N-acetyl-
4-(Acetylamino)benzenesulfonyl chloride
Acetanilide-p-sulfonyl chloride
p-(Acetylamino)benzenesulfonyl chloride
ASC
Dagenan chloride
4-Acetamidophenylsulfonyl chloride
N4-Acetylsulfanilyl chloride
p-Acetamidobenzenesulfonyl chloride
4′-(Chlorosulfonyl)acetanilide
p-Acetamidophenylsulfonyl chloride
4-Acetamidobenzenesulfonyl chloride
4-Chlorosulfonylacetanilide
p-(Chlorosulfonyl)acetanilide
N-Acetylsulfanilyl chloride
4-(Acetylamino)phenylsulfonyl chloride
N-Acetyl-p-aminobenzenesulfonyl chloride
NSC 127860
4-Acetamidobenzene-1-sulfonyl chloride
N-(4-Chlorosulfonylphenyl)acetamide
p-Acetylaminophenylsulfonyl chloride
Identifiers:
SMILES:
CC(O)=Nc1ccc(S(=O)(=O)Cl)cc1
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)
Key Properties
Melting Point
149 °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 | 233.68 g/mol | CAS Common Chemistry |
| 233.676 g/mol | RDKit | |
| 232.991341796 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 54.87860000000003 | RDKit |
