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1-[(4-Methylphenyl)Sulfonyl]-4-Piperidinecarboxylic Acid
CAS: 147636-36-0 | C13H17NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
147636-36-0
Molecular Formula:
C13H17NO4S
Molecular Mass:
283.35 g/mol
Names and Synonyms:
1-[(4-Methylphenyl)Sulfonyl]-4-Piperidinecarboxylic Acid
4-Piperidinecarboxylic acid, 1-[(4-methylphenyl)sulfonyl]-
1-[(4-Methylphenyl)sulfonyl]-4-piperidinecarboxylic acid
1-Tosylpiperidine-4-carboxylic acid
1-(4-Methylbenzenesulfonyl)piperidine-4-carboxylic acid
Identifiers:
SMILES:
Cc1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1
InChI:
InChI=1S/C13H17NO4S/c1-10-2-4-12(5-3-10)19(17,18)14-8-6-11(7-9-14)13(15)16/h2-5,11H,6-9H2,1H3,(H,15,16)
Key Properties
Melting Point
169-171 °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 | 283.35 g/mol | CAS Common Chemistry |
| 283.349 g/mol | RDKit | |
| 283.08782902400003 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H17NO4S/c1-10-2-4-12(5-3-10)19(17,18)14-8-6-11(7-9-14)13(15)16/h2-5,11H,6-9H2,1H3,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=YJRQMKSUAIKDDF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 169-171 °C (decomp) | CAS Common Chemistry |
| Name | 1-[(4-Methylphenyl)sulfonyl]-4-piperidinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 74.68 Ų | RDKit |
| LogP | 1.4803200000000003 | RDKit |
| Molar Refractivity | 70.29760000000003 | RDKit |
