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Molecule
(Oc-6-21)-Pentafluoro(4-Nitrophenyl)Sulfur
CAS: 2613-27-6 · C6H4F5NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2613-27-6
- Molecular Formula
- C6H4F5NO2S
- Molecular Mass
- 249.16 g/mol
Identifiers
CAS Registry Number
2613-27-6
SMILES
O=[N+]([O-])c1ccc(S(F)(F)(F)(F)F)cc1
InChI Key
AGNCKMHGYZKMLN-UHFFFAOYSA-N
InChI
InChI=1S/C6H4F5NO2S/c7-15(8,9,10,11)6-3-1-5(2-4-6)12(13)14/h1-4H
Names and Synonyms
- (Oc-6-21)-Pentafluoro(4-Nitrophenyl)Sulfur Synonym
- Sulfur, pentafluoro(4-nitrophenyl)-, (OC-6-21)- Synonym
- (p-Nitrophenyl)sulfur pentafluoride Synonym
- Sulfur, pentafluoro(p-nitrophenyl)- Synonym
- (OC-6-21)-Pentafluoro(4-nitrophenyl)sulfur Synonym
- 4-Nitrophenylsulfur pentafluoride Synonym
- 4-Nitrobenzenesulfur pentafluoride Synonym
- Pentafluoro(4-nitrophenyl)sulfur Synonym
- 4-Nitro(pentafluorosulfanyl)benzene Synonym
- 4-(Pentafluorosulfanyl)-1-nitrobenzene Synonym
- 1-Nitro-4-(pentafluorosulfanyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 249.16 g/mol | CAS Common Chemistry |
| 249.15999999999994 g/mol | RDKit | |
| 249.153 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC=C(C=C1)S(F)(F)(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C6H4F5NO2S/c7-15(8,9,10,11)6-3-1-5(2-4-6)12(13)14/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=AGNCKMHGYZKMLN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 37-38 °C | CAS Common Chemistry |
| Name | (OC-6-21)-Pentafluoro(4-nitrophenyl)sulfur | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.14 Ų | RDKit |
| LogP | 4.2522 | RDKit |
| Molar Refractivity | 44.493400000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 248.988290468 g/mol | RDKit |
| Boiling Point | 89.2 °C @ 3.8 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 249.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4F5NO2S.
