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Molecule
1-[(4-Methylphenyl)Sulfonyl]-4-Piperidinecarboxylic Acid
CAS: 147636-36-0 · C13H17NO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 147636-36-0
- Molecular Formula
- C13H17NO4S
- Molecular Mass
- 283.35 g/mol
Identifiers
CAS Registry Number
147636-36-0
SMILES
Cc1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1
InChI Key
YJRQMKSUAIKDDF-UHFFFAOYSA-N
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)
Names and Synonyms
- 1-[(4-Methylphenyl)Sulfonyl]-4-Piperidinecarboxylic Acid Systematic Name
- 4-Piperidinecarboxylic acid, 1-[(4-methylphenyl)sulfonyl]- Synonym
- 1-[(4-Methylphenyl)sulfonyl]-4-piperidinecarboxylic acid Synonym
- 1-Tosylpiperidine-4-carboxylic acid Synonym
- 1-(4-Methylbenzenesulfonyl)piperidine-4-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 283.35 g/mol | CAS Common Chemistry |
| 283.349 g/mol | RDKit | |
| 283.342 g/mol | chempirical lib | |
| 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 |
| 1.4803 | RDKit | |
| Molar Refractivity | 70.29760000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 283.08782902400003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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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 = 283.35 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H17NO4S.
