Back to Search
Molecule
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
Identifiers
CAS Registry Number
98-61-3
SMILES
O=S(=O)(Cl)c1ccc(I)cc1
InChI Key
POXFXTSTVWDWIR-UHFFFAOYSA-N
InChI
InChI=1S/C6H4ClIO2S/c7-11(9,10)6-3-1-5(8)2-4-6/h1-4H
Names and Synonyms
- 4-Iodobenzenesulfonyl Chloride Systematic Name
- Benzenesulfonyl chloride, 4-iodo- Synonym
- Benzenesulfonyl chloride, p-iodo- Synonym
- 4-Iodobenzenesulfonyl chloride Synonym
- p-Iodobenzenesulfonyl chloride Synonym
- p-Iodophenylsulfonyl chloride Synonym
- Pipsyl chloride Synonym
- 4-Iodophenylsulfonyl chloride Synonym
- NSC 77079 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 302.52 g/mol | CAS Common Chemistry |
| 302.51 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 301.86652604799997 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.
External Resources
Convert
Quick conversion
MW = 302.52 g/mol. Edit any field — others recompute live.
