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Busulfan
CAS: 55-98-1 | C6H14O6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
55-98-1
Molecular Formula:
C6H14O6S2
Molecular Mass:
246.31 g/mol
Names and Synonyms:
Busulfan
Sulfabutin
1,4-Butanediol, 1,4-dimethanesulfonate
1,4-Butanediol, dimethanesulfonate
Methanesulfonic acid, tetramethylene ester
GT 41
NSC 750
CB 2041
1,4-Bis(methanesulfonoxy)butane
Busulphan
1,4-Dimethanesulfonoxybutane
1,4-Dimethylsulfonyloxybutane
Mablin
Mitostan
Myelosan
Myleran
Tetramethylene bis[methanesulfonate]
Busulfan
Misulban
Mielosan
Mileran
Milecitan
1,4-Bis(methanesulfonyloxy)butane
Leucosulfan
Mylecytan
Mielucin
1,4-Butanediol dimesylate
Glyzophrol
Butane-1,4-diyl bis(methanesulfonate)
1,4-Dibutanediol dimethanesulfonate
Busulfex
GT 2041
Myeloleukon
X 149
Sulphabutin
2041CB
AN 33501
Mielevcin
NCI C01592
Citosulfan
Busilvex
Myran
4-Methylsulfonyloxybutyl methanesulfonate
Identifiers:
SMILES:
CS(=O)(=O)OCCCCOS(C)(=O)=O
InChI:
InChI=1S/C6H14O6S2/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h3-6H2,1-2H3
Key Properties
Melting Point
114-118 °C
CAS Common Chemistry
Density
1.56 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.31 g/mol | CAS Common Chemistry |
| 246.30599999999998 g/mol | RDKit | |
| 246.023180168 g/mol | RDKit | |
| 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 |
| LogP | -0.2809999999999997 | RDKit |
| Molar Refractivity | 50.82560000000003 | RDKit |
