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(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
Names and Synonyms:
(Oc-6-21)-Pentafluoro(4-Nitrophenyl)Sulfur
Sulfur, pentafluoro(4-nitrophenyl)-, (OC-6-21)-
(p-Nitrophenyl)sulfur pentafluoride
Sulfur, pentafluoro(p-nitrophenyl)-
(OC-6-21)-Pentafluoro(4-nitrophenyl)sulfur
4-Nitrophenylsulfur pentafluoride
4-Nitrobenzenesulfur pentafluoride
Pentafluoro(4-nitrophenyl)sulfur
4-Nitro(pentafluorosulfanyl)benzene
4-(Pentafluorosulfanyl)-1-nitrobenzene
1-Nitro-4-(pentafluorosulfanyl)benzene
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(S(F)(F)(F)(F)F)cc1
InChI:
InChI=1S/C6H4F5NO2S/c7-15(8,9,10,11)6-3-1-5(2-4-6)12(13)14/h1-4H
Key Properties
Boiling Point
89.2 °C @ Press: 3.8 Torr
CAS Common Chemistry
Melting Point
37-38 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 249.16 g/mol | CAS Common Chemistry |
| 249.15999999999994 g/mol | RDKit | |
| 248.988290468 g/mol | RDKit | |
| Boiling Point | 89.2 °C @ Press: 3.8 Torr | CAS Common Chemistry |
| 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 | RDKit |
