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Molecule
5-(Dimethylamino)-1-Naphthalenesulfonyl Fluoride
CAS: 34523-28-9 · C12H12FNO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 34523-28-9
- Molecular Formula
- C12H12FNO2S
- Molecular Mass
- 253.30 g/mol
Identifiers
CAS Registry Number
34523-28-9
SMILES
CN(C)c1cccc2c(S(=O)(=O)F)cccc12
InChI Key
JMHHECQPPFEVMU-UHFFFAOYSA-N
InChI
InChI=1S/C12H12FNO2S/c1-14(2)11-7-3-6-10-9(11)5-4-8-12(10)17(13,15)16/h3-8H,1-2H3
Names and Synonyms
- 5-(Dimethylamino)-1-Naphthalenesulfonyl Fluoride Synonym
- 1-Naphthalenesulfonyl fluoride, 5-(dimethylamino)- Synonym
- 5-(Dimethylamino)-1-naphthalenesulfonyl fluoride Synonym
- 5-(Dimethylamino)naphthalene-1-sulfonyl fluoride Synonym
- Dansyl-fluoride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 253.30 g/mol | CAS Common Chemistry |
| 253.29799999999994 g/mol | RDKit | |
| 253.298 g/mol | RDKit | |
| 253.291 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(F)C1=CC=CC=2C1=CC=CC2N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H12FNO2S/c1-14(2)11-7-3-6-10-9(11)5-4-8-12(10)17(13,15)16/h3-8H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JMHHECQPPFEVMU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-(Dimethylamino)-1-naphthalenesulfonyl fluoride | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 37.38 Ų | RDKit |
| LogP | 2.564000000000001 | RDKit |
| 2.564 | RDKit | |
| 2.6 | chempirical lib | |
| Molar Refractivity | 66.56880000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 253.057277844 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 253.30 g/mol. Edit any field — others recompute live.
