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Molecule
1-Octanesulfonyl Chloride
CAS: 7795-95-1 · C8H17ClO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7795-95-1
- Molecular Formula
- C8H17ClO2S
- Molecular Mass
- 212.74 g/mol
Identifiers
CAS Registry Number
7795-95-1
SMILES
CCCCCCCCS(=O)(=O)Cl
InChI Key
WIVNTNLDTMNDNO-UHFFFAOYSA-N
InChI
InChI=1S/C8H17ClO2S/c1-2-3-4-5-6-7-8-12(9,10)11/h2-8H2,1H3
Names and Synonyms
- 1-Octanesulfonyl Chloride Systematic Name
- 1-Octanesulfonyl chloride Synonym
- Octanesulfonyl chloride Synonym
- n-Octanesulfonyl chloride Synonym
- Octylsulfonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.74 g/mol | CAS Common Chemistry |
| 212.742 g/mol | RDKit | |
| 212.732 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(Cl)CCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H17ClO2S/c1-2-3-4-5-6-7-8-12(9,10)11/h2-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WIVNTNLDTMNDNO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Octanesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 2.9155000000000015 | RDKit |
| 2.9155 | RDKit | |
| Molar Refractivity | 53.01580000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 212.063778464 g/mol | RDKit |
| Boiling Point | 110-111 °C @ 4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 212.74 g/mol. Edit any field — others recompute live.
