Back to Search
Thieno[3,4-D]-1,3-Dioxol-2-One, 4,6-Diphenyl-, 5,5-Dioxide
CAS: 54714-11-3 | C17H10O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
54714-11-3
Molecular Formula:
C17H10O5S
Molecular Mass:
326.33 g/mol
Names and Synonyms:
Thieno[3,4-D]-1,3-Dioxol-2-One, 4,6-Diphenyl-, 5,5-Dioxide
Thieno[3,4-d]-1,3-dioxol-2-one, 4,6-diphenyl-, 5,5-dioxide
Steglich's reagent
Steglich base
Reagents, Steglich's
4,6-Diphenylthieno[3,4-d]-1,3-dioxol-2-one 5,5-dioxide
Identifiers:
SMILES:
O=c1oc2c(o1)=C(c1ccccc1)S(=O)(=O)C=2c1ccccc1
InChI:
InChI=1S/C17H10O5S/c18-17-21-13-14(22-17)16(12-9-5-2-6-10-12)23(19,20)15(13)11-7-3-1-4-8-11/h1-10H
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 | 326.33 g/mol | CAS Common Chemistry |
| 326.329 g/mol | RDKit | |
| 326.02489442 g/mol | RDKit | |
| Canonical SMILES | O=C1OC=2C(O1)=C(C=3C=CC=CC3)S(=O)(=O)C2C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C17H10O5S/c18-17-21-13-14(22-17)16(12-9-5-2-6-10-12)23(19,20)15(13)11-7-3-1-4-8-11/h1-10H | CAS Common Chemistry |
| InChI Key | InChIKey=UEOYFCIGZWQXTP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Thieno[3,4-d]-1,3-dioxol-2-one, 4,6-diphenyl-, 5,5-dioxide | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 77.49000000000001 Ų | RDKit |
| LogP | 0.9742000000000001 | RDKit |
| Molar Refractivity | 83.31780000000002 | RDKit |
