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Molecule
Busulfan
CAS: 55-98-1 · C6H14O6S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 55-98-1
- Molecular Formula
- C6H14O6S2
- Molecular Mass
- 246.31 g/mol
Identifiers
CAS Registry Number
55-98-1
SMILES
CS(=O)(=O)OCCCCOS(C)(=O)=O
InChI Key
COVZYZSDYWQREU-UHFFFAOYSA-N
InChI
InChI=1S/C6H14O6S2/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h3-6H2,1-2H3
Names and Synonyms
- Busulfan Common Name
- Sulfabutin Synonym
- 1,4-Butanediol, 1,4-dimethanesulfonate Synonym
- 1,4-Butanediol, dimethanesulfonate Synonym
- Methanesulfonic acid, tetramethylene ester Synonym
- GT 41 Synonym
- NSC 750 Synonym
- CB 2041 Synonym
- 1,4-Bis(methanesulfonoxy)butane Synonym
- Busulphan Synonym
- 1,4-Dimethanesulfonoxybutane Synonym
- 1,4-Dimethylsulfonyloxybutane Synonym
- Mablin Synonym
- Mitostan Synonym
- Myelosan Synonym
- Myleran Synonym
- Tetramethylene bis[methanesulfonate] Synonym
- Busulfan Synonym
- Misulban Synonym
- Mielosan Synonym
- Mileran Synonym
- Milecitan Synonym
- 1,4-Bis(methanesulfonyloxy)butane Synonym
- Leucosulfan Synonym
- Mylecytan Synonym
- Mielucin Synonym
- 1,4-Butanediol dimesylate Synonym
- Glyzophrol Synonym
- Butane-1,4-diyl bis(methanesulfonate) Synonym
- 1,4-Dibutanediol dimethanesulfonate Synonym
- Busulfex Synonym
- GT 2041 Synonym
- Myeloleukon Synonym
- X 149 Synonym
- Sulphabutin Synonym
- 2041CB Synonym
- AN 33501 Synonym
- Mielevcin Synonym
- NCI C01592 Synonym
- Citosulfan Synonym
- Busilvex Synonym
- Myran Synonym
- 4-Methylsulfonyloxybutyl methanesulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.31 g/mol | CAS Common Chemistry |
| 246.30599999999998 g/mol | RDKit | |
| 246.306 g/mol | RDKit | |
| 246.292 g/mol | chempirical lib | |
| Density | 1.56 g/cm³ | CAS Common Chemistry |
| 1.56 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=S(=O)(OCCCCOS(=O)(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H14O6S2/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=COVZYZSDYWQREU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114-118 °C | CAS Common Chemistry |
| Name | Busulfan | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 86.74000000000001 Ų | RDKit |
| 86.74 Ų | RDKit | |
| LogP | -0.2809999999999997 | RDKit |
| -0.281 | RDKit | |
| Molar Refractivity | 50.82560000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 246.023180168 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 |
|---|
200 ppm
180
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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 = 246.31 g/mol; density = 1.560 g/mL. Edit any field — others recompute live.
