Back to Search
Molecule
Imidodicarbonic Acid, 2-[5-Bromo-3-[[(4-Methylphenyl)Sulfonyl]Oxy]-2-Pyridinyl]-, 1,3-Bis(1,1-Dimethylethyl) Ester
CAS: 1803573-21-8 · C22H27BrN2O7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1803573-21-8
- Molecular Formula
- C22H27BrN2O7S
- Molecular Mass
- 543.44 g/mol
Identifiers
CAS Registry Number
1803573-21-8
SMILES
Cc1ccc(S(=O)(=O)Oc2cc(Br)cnc2N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChI Key
WUZIAQMQHWDGSB-UHFFFAOYSA-N
InChI
InChI=1S/C22H27BrN2O7S/c1-14-8-10-16(11-9-14)33(28,29)32-17-12-15(23)13-24-18(17)25(19(26)30-21(2,3)4)20(27)31-22(5,6)7/h8-13H,1-7H3
Names and Synonyms
- Imidodicarbonic Acid, 2-[5-Bromo-3-[[(4-Methylphenyl)Sulfonyl]Oxy]-2-Pyridinyl]-, 1,3-Bis(1,1-Dimethylethyl) Ester Synonym
- Imidodicarbonic acid, 2-[5-bromo-3-[[(4-methylphenyl)sulfonyl]oxy]-2-pyridinyl]-, 1,3-bis(1,1-dimethylethyl) ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 543.44 g/mol | CAS Common Chemistry |
| 543.4360000000004 g/mol | RDKit | |
| 543.436 g/mol | RDKit | |
| 543.429 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC(C)(C)C)N(C(=O)OC(C)(C)C)C1=NC=C(Br)C=C1OS(=O)(=O)C2=CC=C(C=C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H27BrN2O7S/c1-14-8-10-16(11-9-14)33(28,29)32-17-12-15(23)13-24-18(17)25(19(26)30-21(2,3)4)20(27)31-22(5,6)7/h8-13H,1-7H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WUZIAQMQHWDGSB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Imidodicarbonic acid, 2-[5-bromo-3-[[(4-methylphenyl)sulfonyl]oxy]-2-pyridinyl]-, 1,3-bis(1,1-dimethylethyl) ester | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 112.10000000000001 Ų | RDKit |
| 112.1 Ų | RDKit | |
| LogP | 5.5968200000000055 | RDKit |
| 5.5968 | RDKit | |
| Molar Refractivity | 125.87680000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4091 | RDKit |
| 0.41 | chempirical lib | |
| Exact Mass | 542.072234304 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 543.44 g/mol. Edit any field — others recompute live.
