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4-[4-(4,4,5,5-Tetramethyl[1,3,2]Dioxaborolan-2-Yl)Benzyl]Thiomorpholine 1,1-Dioxide
CAS: 1092563-25-1 | C17H26BNO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1092563-25-1
Molecular Formula:
C17H26BNO4S
Molecular Mass:
351.28 g/mol
Names and Synonyms:
4-[4-(4,4,5,5-Tetramethyl[1,3,2]Dioxaborolan-2-Yl)Benzyl]Thiomorpholine 1,1-Dioxide
Thiomorpholine, 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-, 1,1-dioxide
4-[4-(4,4,5,5-Tetramethyl[1,3,2]dioxaborolan-2-yl)benzyl]thiomorpholine 1,1-dioxide
Identifiers:
SMILES:
CC1(C)OB(c2ccc(CN3CCS(=O)(=O)CC3)cc2)OC1(C)C
InChI:
InChI=1S/C17H26BNO4S/c1-16(2)17(3,4)23-18(22-16)15-7-5-14(6-8-15)13-19-9-11-24(20,21)12-10-19/h5-8H,9-13H2,1-4H3
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 |
|---|
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 | 351.28 g/mol | CAS Common Chemistry |
| 351.2770000000001 g/mol | RDKit | |
| 351.16755971199996 g/mol | RDKit | |
| Canonical SMILES | O=S1(=O)CCN(CC2=CC=C(C=C2)B3OC(C)(C)C(O3)(C)C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C17H26BNO4S/c1-16(2)17(3,4)23-18(22-16)15-7-5-14(6-8-15)13-19-9-11-24(20,21)12-10-19/h5-8H,9-13H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PZWLWAYUUJLSJL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-[4-(4,4,5,5-Tetramethyl[1,3,2]dioxaborolan-2-yl)benzyl]thiomorpholine 1,1-dioxide | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.84 Ų | RDKit |
| LogP | 1.2162000000000002 | RDKit |
| Molar Refractivity | 96.08880000000006 | RDKit |
