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Molecule
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
Identifiers
CAS Registry Number
67006-35-3
SMILES
O=S(=O)(CCCl)CC(O)CS(=O)(=O)CCCl
InChI Key
RIEQDAWNHLUKFR-UHFFFAOYSA-N
InChI
InChI=1S/C7H14Cl2O5S2/c8-1-3-15(11,12)5-7(10)6-16(13,14)4-2-9/h7,10H,1-6H2
Names and Synonyms
- 1,3-Bis[(2-Chloroethyl)Sulfonyl]-2-Propanol Synonym
- 2-Propanol, 1,3-bis[(2-chloroethyl)sulfonyl]- Synonym
- 1,3-Bis[(2-chloroethyl)sulfonyl]-2-propanol Synonym
- 1,3-Bis(β-chloroethylsulfonyl)-2-propanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 313.22 g/mol | CAS Common Chemistry |
| 313.22400000000005 g/mol | RDKit | |
| 313.224 g/mol | RDKit | |
| 313.204 g/mol | chempirical lib | |
| 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 |
| 88.51 Ų | RDKit | |
| LogP | -0.3454999999999999 | RDKit |
| -0.3455 | RDKit | |
| Molar Refractivity | 64.75440000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 311.96597090800003 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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| 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.
External Resources
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MW = 313.22 g/mol. Edit any field — others recompute live.
