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Molecule
Lapatinib Ditosylate Monohydrate
CAS: 388082-78-8 · C36H36ClFN4O8S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 388082-78-8
- Molecular Formula
- C36H36ClFN4O8S2
- Molecular Mass
- 771.29 g/mol
Identifiers
CAS Registry Number
388082-78-8
SMILES
CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1.Cc1ccc(S(=O)(=O)O)cc1.O
InChI Key
DFHHLTRPIUJKPY-UHFFFAOYSA-N
InChI
InChI=1S/C29H26ClFN4O4S.C7H8O3S.H2O/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19;1-6-2-4-7(5-3-6)11(8,9)10;/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35);2-5H,1H3,(H,8,9,10);1H2
Names and Synonyms
- Lapatinib Ditosylate Monohydrate Synonym
- 4-Quinazolinamine, N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[[2-(methylsulfonyl)ethyl]amino]methyl]-2-furanyl]-, 4-methylbenzenesulfonate, hydrate (1:2:1) Synonym
- 4-Quinazolinamine, N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[[2-(methylsulfonyl)ethyl]amino]methyl]-2-furanyl]-, bis(4-methylbenzenesulfonate), monohydrate Synonym
- Lapatinib ditosylate monohydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 771.29 g/mol | CAS Common Chemistry |
| 771.2890000000002 g/mol | RDKit | |
| 771.289 g/mol | RDKit | |
| 771.272 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)C1=CC=C(C=C1)C.O=S(=O)(C)CCNCC=1OC(=CC1)C=2C=CC3=NC=NC(NC4=CC=C(OCC=5C=CC=C(F)C5)C(Cl)=C4)=C3C2.O | CAS Common Chemistry |
| InChI | InChI=1S/C29H26ClFN4O4S.C7H8O3S.H2O/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19;1-6-2-4-7(5-3-6)11(8,9)10;/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35);2-5H,1H3,(H,8,9,10);1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DFHHLTRPIUJKPY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Lapatinib ditosylate monohydrate | CAS Common Chemistry |
| Heavy Atom Count | 52 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 192.22 Ų | RDKit |
| LogP | 6.556120000000008 | RDKit |
| 6.5561 | RDKit | |
| 6.01 | chempirical lib | |
| Molar Refractivity | 198.73159999999964 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 770.1647120120002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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.
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MW = 771.29 g/mol. Edit any field — others recompute live.
