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Molecule
P-Toluenesulfonic Acid Monohydrate
CAS: 6192-52-5 · C7H10O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6192-52-5
- Molecular Formula
- C7H10O4S
- Molecular Mass
- 190.22 g/mol
Identifiers
CAS Registry Number
6192-52-5
SMILES
Cc1ccc(S(=O)(=O)O)cc1.O
InChI Key
KJIFKLIQANRMOU-UHFFFAOYSA-N
InChI
InChI=1S/C7H8O3S.H2O/c1-6-2-4-7(5-3-6)11(8,9)10;/h2-5H,1H3,(H,8,9,10);1H2
Names and Synonyms
- P-Toluenesulfonic Acid Monohydrate Synonym
- Benzenesulfonic acid, 4-methyl-, hydrate (1:1) Synonym
- p-Toluenesulfonic acid, monohydrate Synonym
- Benzenesulfonic acid, 4-methyl-, monohydrate Synonym
- 4-Toluenesulfonic acid monohydrate Synonym
- 4-Methylbenzenesulfonic acid monohydrate Synonym
- Tosic acid monohydrate Synonym
- p-Toluenesulfonic acid monohydrate Synonym
- Para-toluene sulfonic acid monohydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.22 g/mol | CAS Common Chemistry |
| 190.213 g/mol | chempirical lib | |
| Boiling Point | 92-119 °C | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(O)C1=CC=C(C=C1)C.O | CAS Common Chemistry |
| InChI | InChI=1S/C7H8O3S.H2O/c1-6-2-4-7(5-3-6)11(8,9)10;/h2-5H,1H3,(H,8,9,10);1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KJIFKLIQANRMOU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 104.8-105.5 °C | CAS Common Chemistry |
| Name | p-Toluenesulfonic acid monohydrate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 85.87 Ų | RDKit |
| LogP | 0.41702 | RDKit |
| 0.417 | RDKit | |
| Molar Refractivity | 44.60740000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 190.0299798 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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20
0 ppm
| 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 = 190.22 g/mol. Edit any field — others recompute live.
