2,6-dinitro-4-(trifluoromethylsulfonyl)phenol

C7H3F3N2O7S — CID 15607727

IUPAC2,6-dinitro-4-(trifluoromethylsulfonyl)phenol
SMILESO=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)cc([N+](=O)[O-])c1O
InChIInChI=1S/C7H3F3N2O7S/c8-7(9,10)20(18,19)3-1-4(11(14)15)6(13)5(2-3)12(16)17/h1-2,13H
InChIKeyMCFYWTSXQOLXTM-UHFFFAOYSA-N
MW316.17 g/mol
LogP1.50
Rot. Bonds3

About 2,6-dinitro-4-(trifluoromethylsulfonyl)phenol

2,6-dinitro-4-(trifluoromethylsulfonyl)phenol (PubChem CID 15607727) has the molecular formula C7H3F3N2O7S and a molecular weight of 316.17 g/mol. Its IUPAC name is 2,6-dinitro-4-(trifluoromethylsulfonyl)phenol.

Molecular Properties

Compound Name2,6-dinitro-4-(trifluoromethylsulfonyl)phenol
PubChem CID15607727
Molecular FormulaC7H3F3N2O7S
Molecular Weight316.17 g/mol
Exact Mass315.96
IUPAC Name2,6-dinitro-4-(trifluoromethylsulfonyl)phenol
SMILESO=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)cc([N+](=O)[O-])c1O
InChIInChI=1S/C7H3F3N2O7S/c8-7(9,10)20(18,19)3-1-4(11(14)15)6(13)5(2-3)12(16)17/h1-2,13H
InChIKeyMCFYWTSXQOLXTM-UHFFFAOYSA-N
XLogP1.50
TPSA140.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.17
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-nitro-3,5-bis(trifluoromethylsulfonyl)benzene
CID 2304981
2-nitro-1-[[2-nitro-4-(trifluoromethylsulfonyl)phenyl]disulfanyl]-4-(trifluoromethylsulfonyl)benzene
CID 158309077
1-methoxy-2-nitro-4-(trifluoromethylsulfonyl)benzene
CID 1380916
3-amino-4-hydroxy-5-nitrobenzenesulfonate
CID 5144731
2-nitro-N-pentan-3-yl-4-(trifluoromethylsulfonyl)aniline
CID 55346492
1-nitro-3-(trifluoromethylsulfonyl)benzene
CID 5052292
1-(4-hydroxy-3-nitrophenyl)-3-[4-(trifluoromethylsulfonyl)phenyl]urea
CID 54423870
2-[(S)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]acetic acid
CID 11863376
thorium;2,4,6-trinitrophenol
CID 88723018
cobalt;2,4,6-trinitrophenol
CID 88826081
manganese;bis(2,4,6-trinitrophenol)
CID 131879151
titanium;tetrakis(2,4,6-trinitrophenol)
CID 175054734

Frequently Asked Questions

What is the IUPAC name of 2,6-dinitro-4-(trifluoromethylsulfonyl)phenol?
The IUPAC name of 2,6-dinitro-4-(trifluoromethylsulfonyl)phenol (CID 15607727) is 2,6-dinitro-4-(trifluoromethylsulfonyl)phenol.
What is the SMILES notation for 2,6-dinitro-4-(trifluoromethylsulfonyl)phenol?
The canonical SMILES for 2,6-dinitro-4-(trifluoromethylsulfonyl)phenol is O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)cc([N+](=O)[O-])c1O.
What is the InChIKey of 2,6-dinitro-4-(trifluoromethylsulfonyl)phenol?
The InChIKey is MCFYWTSXQOLXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F3N2O7S/c8-7(9,10)20(18,19)3-1-4(11(14)15)6(13)5(2-3)12(16)17/h1-2,13H.
What are the key properties of 2,6-dinitro-4-(trifluoromethylsulfonyl)phenol?
2,6-dinitro-4-(trifluoromethylsulfonyl)phenol has a molecular weight of 316.17 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dinitro-4-(trifluoromethylsulfonyl)phenol is sourced from PubChem (CID 15607727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).