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Molecule
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
Identifiers
CAS Registry Number
334981-11-2
SMILES
Cl.NNc1ccc(CS(=O)(=O)N2CCCC2)cc1
InChI Key
KDPFNFGHCNPPAI-UHFFFAOYSA-N
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
Names and Synonyms
- Pyrrolidine, 1-[[(4-Hydrazinylphenyl)Methyl]Sulfonyl]-, Hydrochloride (1:1) Synonym
- Pyrrolidine, 1-[[(4-hydrazinylphenyl)methyl]sulfonyl]-, hydrochloride (1:1) Synonym
- Pyrrolidine, 1-[[(4-hydrazinophenyl)methyl]sulfonyl]-, monohydrochloride Synonym
- 1-((4-(Hydrazino)benzenemethane)sulfonyl)pyrrolidine hydrochloride Synonym
- 1-((4-Hydrazinylbenzyl)sulfonyl)pyrrolidine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 291.80 g/mol | CAS Common Chemistry |
| 291.804 g/mol | RDKit | |
| 291.794 g/mol | chempirical lib | |
| 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 |
| 75.43 Ų | RDKit | |
| LogP | 1.3195999999999999 | RDKit |
| 1.3196 | RDKit | |
| Molar Refractivity | 74.93090000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 291.080825496 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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.
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MW = 291.80 g/mol. Edit any field — others recompute live.
