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Molecule
1-Naphthalenesulfonyl Chloride
CAS: 85-46-1 · C10H7ClO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 85-46-1
- Molecular Formula
- C10H7ClO2S
- Molecular Mass
- 226.68 g/mol
Identifiers
CAS Registry Number
85-46-1
SMILES
O=S(=O)(Cl)c1cccc2ccccc12
InChI Key
DASJFYAPNPUBGG-UHFFFAOYSA-N
InChI
InChI=1S/C10H7ClO2S/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H
Names and Synonyms
- 1-Naphthalenesulfonyl Chloride Systematic Name
- 1-Naphthalenesulfonyl chloride Synonym
- α-Naphthalenesulfochloride Synonym
- α-Naphthalenesulfonyl chloride Synonym
- 1-Naphthylsulfonyl chloride Synonym
- 1-Chlorosulfonylnaphthalene Synonym
- NSC 74636 Synonym
- Naphthyl-sulphonyl chloride Synonym
- Naphthalen-1-sulfonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.68 g/mol | CAS Common Chemistry |
| 226.68400000000003 g/mol | RDKit | |
| 226.684 g/mol | RDKit | |
| 226.674 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(Cl)C1=CC=CC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C10H7ClO2S/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H | CAS Common Chemistry |
| InChI Key | InChIKey=DASJFYAPNPUBGG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 68 °C | CAS Common Chemistry |
| Name | 1-Naphthalenesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 2.7673000000000014 | RDKit |
| 2.7673 | RDKit | |
| Molar Refractivity | 56.98680000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 225.985528144 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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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 = 226.68 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H7ClO2S.
