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Molecule
1,3-Bis(Ethenylsulfonyl)-2-Propanol
CAS: 67006-32-0 · C7H12O5S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 67006-32-0
- Molecular Formula
- C7H12O5S2
- Molecular Mass
- 240.30 g/mol
Identifiers
CAS Registry Number
67006-32-0
SMILES
C=CS(=O)(=O)CC(O)CS(=O)(=O)C=C
InChI Key
SOBDFTUDYRPGJY-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O5S2/c1-3-13(9,10)5-7(8)6-14(11,12)4-2/h3-4,7-8H,1-2,5-6H2
Names and Synonyms
- 1,3-Bis(Ethenylsulfonyl)-2-Propanol Synonym
- 2-Propanol, 1,3-bis(ethenylsulfonyl)- Synonym
- 1,3-Bis(ethenylsulfonyl)-2-propanol Synonym
- 1,3-Bis(vinylsulfonyl)-2-propanol Synonym
- 1,3-Divinylsulfonyl-2-hydroxypropane Synonym
- 1,3-Bis(vinylsulfonyl)-2-hydroxypropane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.30 g/mol | CAS Common Chemistry |
| 240.30199999999996 g/mol | RDKit | |
| 240.302 g/mol | RDKit | |
| 240.288 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(C=C)CC(O)CS(=O)(=O)C=C | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O5S2/c1-3-13(9,10)5-7(8)6-14(11,12)4-2/h3-4,7-8H,1-2,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SOBDFTUDYRPGJY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Bis(ethenylsulfonyl)-2-propanol | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 88.50999999999999 Ų | RDKit |
| 88.51 Ų | RDKit | |
| LogP | -0.5361 | RDKit |
| Molar Refractivity | 53.974400000000024 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 240.012615484 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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.
External Resources
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MW = 240.30 g/mol. Edit any field — others recompute live.
