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1-[3-Amino-4-(Ethylsulfonyl)Phenyl]-3-Pyrrolidinol
CAS: 1220021-65-7 | C12H18N2O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1220021-65-7
Molecular Formula:
C12H18N2O3S
Molecular Mass:
270.35 g/mol
Names and Synonyms:
1-[3-Amino-4-(Ethylsulfonyl)Phenyl]-3-Pyrrolidinol
3-Pyrrolidinol, 1-[3-amino-4-(ethylsulfonyl)phenyl]-
1-[3-Amino-4-(ethylsulfonyl)phenyl]-3-pyrrolidinol
Identifiers:
SMILES:
CCS(=O)(=O)c1ccc(N2CCC(O)C2)cc1N
InChI:
InChI=1S/C12H18N2O3S/c1-2-18(16,17)12-4-3-9(7-11(12)13)14-6-5-10(15)8-14/h3-4,7,10,15H,2,5-6,8,13H2,1H3
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 | 270.35 g/mol | CAS Common Chemistry |
| 270.354 g/mol | RDKit | |
| 270.103813436 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(C1=CC=C(C=C1N)N2CCC(O)C2)CC | CAS Common Chemistry |
| InChI | InChI=1S/C12H18N2O3S/c1-2-18(16,17)12-4-3-9(7-11(12)13)14-6-5-10(15)8-14/h3-4,7,10,15H,2,5-6,8,13H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ODTNFKGHVBONJO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-[3-Amino-4-(ethylsulfonyl)phenyl]-3-pyrrolidinol | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 83.63 Ų | RDKit |
| LogP | 0.6334000000000004 | RDKit |
| Molar Refractivity | 71.41800000000002 | RDKit |
