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Molecule
(Oc-6-21)-Pentafluoro(3-Nitrophenyl)Sulfur
CAS: 2613-26-5 · C6H4F5NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2613-26-5
- Molecular Formula
- C6H4F5NO2S
- Molecular Mass
- 249.16 g/mol
Identifiers
CAS Registry Number
2613-26-5
SMILES
O=[N+]([O-])c1cccc(S(F)(F)(F)(F)F)c1
InChI Key
FSTNQYCPXJMFMT-UHFFFAOYSA-N
InChI
InChI=1S/C6H4F5NO2S/c7-15(8,9,10,11)6-3-1-2-5(4-6)12(13)14/h1-4H
Names and Synonyms
- (Oc-6-21)-Pentafluoro(3-Nitrophenyl)Sulfur Synonym
- Sulfur, pentafluoro(3-nitrophenyl)-, (OC-6-21)- Synonym
- Sulfur, pentafluoro(m-nitrophenyl)- Synonym
- (m-Nitrophenyl)sulfur pentafluoride Synonym
- (OC-6-21)-Pentafluoro(3-nitrophenyl)sulfur Synonym
- (3-Nitrophenyl)sulfur pentafluoride Synonym
- 3-(Pentafluorosulfanyl)nitrobenzene Synonym
- 1-Nitro-3-(pentafluorosulfanyl)benzene Synonym
- 3-(Pentafluorosulfanyl)-1-nitrobenzene 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=CC(=C1)S(F)(F)(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C6H4F5NO2S/c7-15(8,9,10,11)6-3-1-2-5(4-6)12(13)14/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=FSTNQYCPXJMFMT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 0 °C | CAS Common Chemistry |
| Name | (OC-6-21)-Pentafluoro(3-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 | 44.4934 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 | 85.5 °C @ 2.6 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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 = 249.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4F5NO2S.
