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Molecule
P-Toluenesulfonic Acid
CAS: 104-15-4 · C7H8O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 104-15-4
- Molecular Formula
- C7H8O3S
- Molecular Mass
- 172.20 g/mol
Identifiers
CAS Registry Number
104-15-4
SMILES
Cc1ccc(S(=O)(=O)O)cc1
InChI Key
JOXIMZWYDAKGHI-UHFFFAOYSA-N
InChI
InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)
Names and Synonyms
- P-Toluenesulfonic Acid Common Name
- Benzenesulfonic acid, 4-methyl- Synonym
- 4-Methylbenzenesulfonic acid Synonym
- p-Methylbenzenesulfonic acid Synonym
- Tosic acid Synonym
- p-Methylphenylsulfonic acid Synonym
- Toluenesulfonic acid Synonym
- p-Toluenesulfonic acid Synonym
- p-Tolylsulfonic acid Synonym
- 4-Toluenesulfonic acid Synonym
- K-Cure 1040 Synonym
- Cyzac 4040 Synonym
- Nacure 1040 Synonym
- PTS 100 Synonym
- NSC 167068 Synonym
- NSC 2167 Synonym
- KC 1040 Synonym
- Dryer 900 Synonym
- TSA 95 Synonym
- Cat 51-53 Synonym
- Taycatox 300 Synonym
- C 250 Synonym
- AD 3302W Synonym
- Methylbenzenesulfonic acid Synonym
- 4-Methylbenzene-1-sulfonic acid Synonym
- Activator 100T3 Synonym
- Cycat 4040 Synonym
- KCG 3553 Synonym
- 4-Methyl-benzensulfonic acid Synonym
- p-Tsoh Synonym
- PTS-M 7000 Synonym
- TsOH Synonym
- Cycat 602 Synonym
- Aktivator 100 SR Synonym
- Taycacure AC 700 Synonym
- Neocat C 4 Synonym
- Benzene, 1-methyl-4-(sulfosulfonyl)- Synonym
- 1-Methyl-4-(sulfosulfonyl)benzene Synonym
- Taycacure AC 707 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.20 g/mol | CAS Common Chemistry |
| 172.205 g/mol | RDKit | |
| 172.198 g/mol | chempirical lib | |
| Density | 1.24 g/cm³ | CAS Common Chemistry |
| 1.24 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/P-Toluenesulfonic_acid | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(O)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=JOXIMZWYDAKGHI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 106-107 °C | CAS Common Chemistry |
| Name | p-Toluenesulfonic 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 | 1.2417200000000002 | RDKit |
| 1.2417 | RDKit | |
| Molar Refractivity | 40.993600000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 172.019415116 g/mol | RDKit |
| Boiling Point | 140 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 172.20 g/mol; density = 1.240 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8O3S.
