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1,3-Bis[(2-Chloroethyl)Sulfonyl]-2-Propanol
CAS: 67006-35-3 | C7H14Cl2O5S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
67006-35-3
Molecular Formula:
C7H14Cl2O5S2
Molecular Mass:
313.22 g/mol
Names and Synonyms:
1,3-Bis[(2-Chloroethyl)Sulfonyl]-2-Propanol
2-Propanol, 1,3-bis[(2-chloroethyl)sulfonyl]-
1,3-Bis[(2-chloroethyl)sulfonyl]-2-propanol
1,3-Bis(β-chloroethylsulfonyl)-2-propanol
Identifiers:
SMILES:
O=S(=O)(CCCl)CC(O)CS(=O)(=O)CCCl
InChI:
InChI=1S/C7H14Cl2O5S2/c8-1-3-15(11,12)5-7(10)6-16(13,14)4-2-9/h7,10H,1-6H2
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 | 313.22 g/mol | CAS Common Chemistry |
| 313.22400000000005 g/mol | RDKit | |
| 311.96597090800003 g/mol | RDKit | |
| Name | 1,3-Bis[(2-chloroethyl)sulfonyl]-2-propanol | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(CCCl)CC(O)CS(=O)(=O)CCCl | CAS Common Chemistry |
| InChI | InChI=1S/C7H14Cl2O5S2/c8-1-3-15(11,12)5-7(10)6-16(13,14)4-2-9/h7,10H,1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RIEQDAWNHLUKFR-UHFFFAOYSA-N | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 88.50999999999999 Ų | RDKit |
| LogP | -0.3454999999999999 | RDKit |
| Molar Refractivity | 64.75440000000003 | RDKit |
