Back to Search
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 Weight:
246.30599999999998 g/mol
Names and Synonyms:
Busulfan
4-Methylsulfonyloxybutyl methanesulfonate
Myran
Busilvex
Citosulfan
NCI C01592
Mielevcin
AN 33501
2041CB
Sulphabutin
X 149
Myeloleukon
GT 2041
Busulfex
1,4-Dibutanediol dimethanesulfonate
Butane-1,4-diyl bis(methanesulfonate)
Glyzophrol
1,4-Butanediol dimesylate
Mielucin
Mylecytan
Leucosulfan
1,4-Bis(methanesulfonyloxy)butane
Milecitan
Mileran
Mielosan
Misulban
Busulfan
Tetramethylene bis[methanesulfonate]
Myleran
Myelosan
Mitostan
Mablin
1,4-Dimethylsulfonyloxybutane
1,4-Dimethanesulfonoxybutane
Busulphan
1,4-Bis(methanesulfonoxy)butane
CB 2041
NSC 750
GT 41
Methanesulfonic acid, tetramethylene ester
1,4-Butanediol, dimethanesulfonate
1,4-Butanediol, 1,4-dimethanesulfonate
Sulfabutin
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
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 246.30599999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 246.023180168 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 14 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 6 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 7 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 86.74000000000001 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.2809999999999997 | RDKit |
| molecular_mass | 246.31 g/mol | Legacy Database |
| density | 1.56 g/cm³ | Legacy Database |
| cas-canonical-smile | O=S(=O)(OCCCCOS(=O)(=O)C)C None | Legacy Database |
| cas-density | 1.56 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C6H14O6S2/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h3-6H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=COVZYZSDYWQREU-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 114-118 °C None | Legacy Database |
| cas-name | Busulfan None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 50.82560000000003 | RDKit |
