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4-(Phenylsulfonyl)-2-Thiophenesulfonyl Chloride
CAS: 160233-28-3 | C10H7ClO4S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
160233-28-3
Molecular Formula:
C10H7ClO4S3
Molecular Mass:
322.82 g/mol
Names and Synonyms:
4-(Phenylsulfonyl)-2-Thiophenesulfonyl Chloride
2-Thiophenesulfonyl chloride, 4-(phenylsulfonyl)-
4-(Phenylsulfonyl)-2-thiophenesulfonyl chloride
4-(Phenylsulfonyl)thiophene-2-sulfonyl chloride
4-(Benzenesulfonyl)thiophene-2-sulfonyl chloride
Identifiers:
SMILES:
O=S(=O)(Cl)c1cc(S(=O)(=O)c2ccccc2)cs1
InChI:
InChI=1S/C10H7ClO4S3/c11-18(14,15)10-6-9(7-16-10)17(12,13)8-4-2-1-3-5-8/h1-7H
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 | 322.82 g/mol | CAS Common Chemistry |
| 322.81600000000003 g/mol | RDKit | |
| 321.91949938400006 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(Cl)C=1SC=C(C1)S(=O)(=O)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H7ClO4S3/c11-18(14,15)10-6-9(7-16-10)17(12,13)8-4-2-1-3-5-8/h1-7H | CAS Common Chemistry |
| InChI Key | InChIKey=QTFQOMVQDFBUDL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(Phenylsulfonyl)-2-thiophenesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 68.28 Ų | RDKit |
| LogP | 2.508400000000001 | RDKit |
| Molar Refractivity | 69.25160000000002 | RDKit |
