Back to Search
4-Iodobenzenesulfonyl Chloride
CAS: 98-61-3 | C6H4ClIO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98-61-3
Molecular Formula:
C6H4ClIO2S
Molecular Mass:
302.52 g/mol
Names and Synonyms:
4-Iodobenzenesulfonyl Chloride
Benzenesulfonyl chloride, 4-iodo-
Benzenesulfonyl chloride, p-iodo-
4-Iodobenzenesulfonyl chloride
p-Iodobenzenesulfonyl chloride
p-Iodophenylsulfonyl chloride
Pipsyl chloride
4-Iodophenylsulfonyl chloride
NSC 77079
Identifiers:
SMILES:
O=S(=O)(Cl)c1ccc(I)cc1
InChI:
InChI=1S/C6H4ClIO2S/c7-11(9,10)6-3-1-5(8)2-4-6/h1-4H
Key Properties
Melting Point
85 °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 | 302.52 g/mol | CAS Common Chemistry |
| 301.86652604799997 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(Cl)C1=CC=C(I)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4ClIO2S/c7-11(9,10)6-3-1-5(8)2-4-6/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=POXFXTSTVWDWIR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 85 °C | CAS Common Chemistry |
| Name | 4-Iodobenzenesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 2.2187 | RDKit |
| Molar Refractivity | 52.197800000000015 | RDKit |
