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Molecule
Zofenopril Calcium
CAS: 81938-43-4 · C22H23CaNO4S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 81938-43-4
- Molecular Formula
- C22H23CaNO4S2
- Molecular Mass
- 469.64 g/mol
Identifiers
CAS Registry Number
81938-43-4
SMILES
C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O.[Ca]
InChI Key
ITYYOFPEROWRNL-BQBHMPFISA-N
InChI
InChI=1S/C22H23NO4S2.Ca/c1-15(14-28-22(27)16-8-4-2-5-9-16)20(24)23-13-18(12-19(23)21(25)26)29-17-10-6-3-7-11-17;/h2-11,15,18-19H,12-14H2,1H3,(H,25,26);/t15-,18+,19+;/m1./s1
Names and Synonyms
- Zofenopril Calcium Synonym
- L-Proline, 1-[(2S)-3-(benzoylthio)-2-methyl-1-oxopropyl]-4-(phenylthio)-, calcium salt (2:1), (4S)- Synonym
- L-Proline, 1-[3-(benzoylthio)-2-methyl-1-oxopropyl]-4-(phenylthio)-, calcium salt, [1(R*),2α,4α]- Synonym
- Zofenopril calcium Synonym
- SQ 26991 Synonym
- Zoprace Synonym
- Zofenil Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 469.64 g/mol | CAS Common Chemistry |
| 469.6410000000002 g/mol | RDKit | |
| 469.641 g/mol | RDKit | |
| 473.536 g/mol | chempirical lib | |
| Canonical SMILES | [Ca].O=C(SCC(C(=O)N1CC(SC=2C=CC=CC2)CC1C(=O)O)C)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C22H23NO4S2.Ca/c1-15(14-28-22(27)16-8-4-2-5-9-16)20(24)23-13-18(12-19(23)21(25)26)29-17-10-6-3-7-11-17;/h2-11,15,18-19H,12-14H2,1H3,(H,25,26);/t15-,18+,19+;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ITYYOFPEROWRNL-BQBHMPFISA-N | CAS Common Chemistry |
| Name | Zofenopril calcium | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 74.68 Ų | RDKit |
| LogP | 3.6617000000000015 | RDKit |
| 3.6617 | RDKit | |
| Molar Refractivity | 121.98930000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3182 | RDKit |
| Exact Mass | 469.06944119599996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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
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MW = 469.64 g/mol. Edit any field — others recompute live.
