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Molecule
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
Identifiers
CAS Registry Number
160233-28-3
SMILES
O=S(=O)(Cl)c1cc(S(=O)(=O)c2ccccc2)cs1
InChI Key
QTFQOMVQDFBUDL-UHFFFAOYSA-N
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
Names and Synonyms
- 4-(Phenylsulfonyl)-2-Thiophenesulfonyl Chloride Synonym
- 2-Thiophenesulfonyl chloride, 4-(phenylsulfonyl)- Synonym
- 4-(Phenylsulfonyl)-2-thiophenesulfonyl chloride Synonym
- 4-(Phenylsulfonyl)thiophene-2-sulfonyl chloride Synonym
- 4-(Benzenesulfonyl)thiophene-2-sulfonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 322.82 g/mol | CAS Common Chemistry |
| 322.81600000000003 g/mol | RDKit | |
| 322.816 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 |
| 2.5084 | RDKit | |
| 2.45 | chempirical lib | |
| Molar Refractivity | 69.25160000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 321.91949938400006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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.
External Resources
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MW = 322.82 g/mol. Edit any field — others recompute live.
