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Molecule
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
Identifiers
CAS Registry Number
1092563-25-1
SMILES
CC1(C)OB(c2ccc(CN3CCS(=O)(=O)CC3)cc2)OC1(C)C
InChI Key
PZWLWAYUUJLSJL-UHFFFAOYSA-N
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
Names and Synonyms
- 4-[4-(4,4,5,5-Tetramethyl[1,3,2]Dioxaborolan-2-Yl)Benzyl]Thiomorpholine 1,1-Dioxide Synonym
- Thiomorpholine, 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-, 1,1-dioxide Synonym
- 4-[4-(4,4,5,5-Tetramethyl[1,3,2]dioxaborolan-2-yl)benzyl]thiomorpholine 1,1-dioxide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 351.28 g/mol | CAS Common Chemistry |
| 351.2770000000001 g/mol | RDKit | |
| 351.277 g/mol | RDKit | |
| 351.268 g/mol | chempirical lib | |
| 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 |
| 1.2162 | RDKit | |
| Molar Refractivity | 96.08880000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6471 | RDKit |
| 0.65 | chempirical lib | |
| Exact Mass | 351.16755971199996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
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MW = 351.28 g/mol. Edit any field — others recompute live.
