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4-(Chlorosulfonyl)Benzoic Acid
CAS: 10130-89-9 | C7H5ClO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10130-89-9
Molecular Formula:
C7H5ClO4S
Molecular Mass:
220.63 g/mol
Names and Synonyms:
4-(Chlorosulfonyl)Benzoic Acid
Benzoic acid, 4-(chlorosulfonyl)-
Benzoic acid, p-(chlorosulfonyl)-
4-(Chlorosulfonyl)benzoic acid
p-Carboxybenzenesulfonyl chloride
p-(Chlorosulfonyl)benzoic acid
4-Carboxybenzenesulfonyl chloride
4-Carboxyphenylsulfonyl chloride
NSC 191087
Identifiers:
SMILES:
O=C(O)c1ccc(S(=O)(=O)Cl)cc1
InChI:
InChI=1S/C7H5ClO4S/c8-13(11,12)6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
Key Properties
Melting Point
235 °C (decomp)
CAS Common Chemistry
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 | 220.63 g/mol | CAS Common Chemistry |
| 220.63299999999998 g/mol | RDKit | |
| 219.95970732 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 46.440100000000015 | RDKit |
