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Molecule
4-(Chlorosulfonyl)Benzoic Acid
CAS: 10130-89-9 · C7H5ClO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10130-89-9
- Molecular Formula
- C7H5ClO4S
- Molecular Mass
- 220.63 g/mol
Identifiers
CAS Registry Number
10130-89-9
SMILES
O=C(O)c1ccc(S(=O)(=O)Cl)cc1
InChI Key
PTCSSXYPZOFISK-UHFFFAOYSA-N
InChI
InChI=1S/C7H5ClO4S/c8-13(11,12)6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
Names and Synonyms
- 4-(Chlorosulfonyl)Benzoic Acid Synonym
- Benzoic acid, 4-(chlorosulfonyl)- Synonym
- Benzoic acid, p-(chlorosulfonyl)- Synonym
- 4-(Chlorosulfonyl)benzoic acid Synonym
- p-Carboxybenzenesulfonyl chloride Synonym
- p-(Chlorosulfonyl)benzoic acid Synonym
- 4-Carboxybenzenesulfonyl chloride Synonym
- 4-Carboxyphenylsulfonyl chloride Synonym
- NSC 191087 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.63 g/mol | CAS Common Chemistry |
| 220.63299999999998 g/mol | RDKit | |
| 220.633 g/mol | RDKit | |
| 220.623 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1)S(=O)(=O)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H5ClO4S/c8-13(11,12)6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=PTCSSXYPZOFISK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 235 °C (decomp) | CAS Common Chemistry |
| Name | 4-(Chlorosulfonyl)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 71.44 Ų | RDKit |
| LogP | 1.3123 | RDKit |
| 1.37 | chempirical lib | |
| Molar Refractivity | 46.440100000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 219.95970732 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 220.63 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5ClO4S.
