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Molecule
Sulconazole Nitrate
CAS: 61318-91-0 · C18H16Cl3N3O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 61318-91-0
- Molecular Formula
- C18H16Cl3N3O3S
- Molecular Mass
- 460.77 g/mol
Identifiers
CAS Registry Number
61318-91-0
SMILES
Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O=[N+]([O-])O
InChI Key
CRKGMGQUHDNAPB-UHFFFAOYSA-N
InChI
InChI=1S/C18H15Cl3N2S.HNO3/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21;2-1(3)4/h1-9,12,18H,10-11H2;(H,2,3,4)
Names and Synonyms
- Sulconazole Nitrate Common Name
- 1H-Imidazole, 1-[2-[[(4-chlorophenyl)methyl]thio]-2-(2,4-dichlorophenyl)ethyl]-, nitrate (1:1) Synonym
- 1H-Imidazole, 1-[2-[[(4-chlorophenyl)methyl]thio]-2-(2,4-dichlorophenyl)ethyl]-, (±)-, mononitrate Synonym
- 1H-Imidazole, 1-[2-[[(4-chlorophenyl)methyl]thio]-2-(2,4-dichlorophenyl)ethyl]-, mononitrate Synonym
- Sulconazole nitrate Synonym
- Exelderm Synonym
- Myk Synonym
- RS 44872 Synonym
- Sulcosyn Synonym
- RS 44872-00-10-3 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 460.77 g/mol | CAS Common Chemistry |
| 460.7700000000002 g/mol | RDKit | |
| 461.762 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)O.ClC1=CC=C(C=C1)CSC(C2=CC=C(Cl)C=C2Cl)CN3C=NC=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C18H15Cl3N2S.HNO3/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21;2-1(3)4/h1-9,12,18H,10-11H2;(H,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=CRKGMGQUHDNAPB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130.5-132 °C | CAS Common Chemistry |
| Name | Sulconazole nitrate | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 81.19 Ų | RDKit |
| LogP | 6.170300000000004 | RDKit |
| 6.1703 | RDKit | |
| Molar Refractivity | 112.95790000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| Exact Mass | 458.99779541199996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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100
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40
20
0 ppm
| 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 = 460.77 g/mol. Edit any field — others recompute live.
