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Molecule
Thieno[3,4-D]-1,3-Dioxol-2-One, 4,6-Diphenyl-, 5,5-Dioxide
CAS: 54714-11-3 · C17H10O5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 54714-11-3
- Molecular Formula
- C17H10O5S
- Molecular Mass
- 326.33 g/mol
Identifiers
CAS Registry Number
54714-11-3
SMILES
O=c1oc2c(o1)=C(c1ccccc1)S(=O)(=O)C=2c1ccccc1
InChI Key
UEOYFCIGZWQXTP-UHFFFAOYSA-N
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
Names and Synonyms
- Thieno[3,4-D]-1,3-Dioxol-2-One, 4,6-Diphenyl-, 5,5-Dioxide Systematic Name
- Thieno[3,4-d]-1,3-dioxol-2-one, 4,6-diphenyl-, 5,5-dioxide Synonym
- Steglich's reagent Synonym
- Steglich base Synonym
- Reagents, Steglich's Synonym
- 4,6-Diphenylthieno[3,4-d]-1,3-dioxol-2-one 5,5-dioxide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 326.33 g/mol | CAS Common Chemistry |
| 326.329 g/mol | RDKit | |
| 326.322 g/mol | chempirical lib | |
| 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 |
| 77.49 Ų | RDKit | |
| LogP | 0.9742000000000001 | RDKit |
| 0.9742 | RDKit | |
| Molar Refractivity | 83.31780000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 326.02489442 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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.
External Resources
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MW = 326.33 g/mol. Edit any field — others recompute live.
