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Molecule
4-Chlorobenzenesulfonic Acid
CAS: 98-66-8 · C6H5ClO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 98-66-8
- Molecular Formula
- C6H5ClO3S
- Molecular Mass
- 192.62 g/mol
Identifiers
CAS Registry Number
98-66-8
SMILES
O=S(=O)(O)c1ccc(Cl)cc1
InChI Key
RJWBTWIBUIGANW-UHFFFAOYSA-N
InChI
InChI=1S/C6H5ClO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H,8,9,10)
Names and Synonyms
- 4-Chlorobenzenesulfonic Acid Systematic Name
- Benzenesulfonic acid, 4-chloro- Synonym
- Benzenesulfonic acid, p-chloro- Synonym
- 4-Chlorobenzenesulfonic acid Synonym
- p-Chlorobenzenesulfonic acid Synonym
- p-Chlorophenylsulfonic acid Synonym
- Benzene-1-chloro-4-sulfonic acid Synonym
- NSC 9914 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.62 g/mol | CAS Common Chemistry |
| 192.623 g/mol | RDKit | |
| 192.613 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)C1=CC=C(Cl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5ClO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=RJWBTWIBUIGANW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 67 °C | CAS Common Chemistry |
| Name | 4-Chlorobenzenesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| 54.37 Ų | RDKit | |
| LogP | 1.5867000000000002 | RDKit |
| 1.5867 | RDKit | |
| 1.57 | chempirical lib | |
| Molar Refractivity | 41.26660000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 191.9647927 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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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 = 192.62 g/mol. Edit any field — others recompute live.
