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Pyrrolidine, 1-[[(4-Hydrazinylphenyl)Methyl]Sulfonyl]-, Hydrochloride (1:1)
CAS: 334981-11-2 | C11H18ClN3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
334981-11-2
Molecular Formula:
C11H18ClN3O2S
Molecular Mass:
291.80 g/mol
Names and Synonyms:
Pyrrolidine, 1-[[(4-Hydrazinylphenyl)Methyl]Sulfonyl]-, Hydrochloride (1:1)
Pyrrolidine, 1-[[(4-hydrazinylphenyl)methyl]sulfonyl]-, hydrochloride (1:1)
Pyrrolidine, 1-[[(4-hydrazinophenyl)methyl]sulfonyl]-, monohydrochloride
1-((4-(Hydrazino)benzenemethane)sulfonyl)pyrrolidine hydrochloride
1-((4-Hydrazinylbenzyl)sulfonyl)pyrrolidine hydrochloride
Identifiers:
SMILES:
Cl.NNc1ccc(CS(=O)(=O)N2CCCC2)cc1
InChI:
InChI=1S/C11H17N3O2S.ClH/c12-13-11-5-3-10(4-6-11)9-17(15,16)14-7-1-2-8-14;/h3-6,13H,1-2,7-9,12H2;1H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 291.80 g/mol | CAS Common Chemistry |
| 291.804 g/mol | RDKit | |
| 291.080825496 g/mol | RDKit | |
| Canonical SMILES | Cl.O=S(=O)(N1CCCC1)CC2=CC=C(C=C2)NN | CAS Common Chemistry |
| InChI | InChI=1S/C11H17N3O2S.ClH/c12-13-11-5-3-10(4-6-11)9-17(15,16)14-7-1-2-8-14;/h3-6,13H,1-2,7-9,12H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=KDPFNFGHCNPPAI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pyrrolidine, 1-[[(4-hydrazinylphenyl)methyl]sulfonyl]-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 75.42999999999999 Ų | RDKit |
| LogP | 1.3195999999999999 | RDKit |
| Molar Refractivity | 74.93090000000002 | RDKit |
