(2,4-difluoro-5-nitrophenyl) trifluoromethanesulfonate

C7H2F5NO5S — CID 122361170

IUPAC(2,4-difluoro-5-nitrophenyl) trifluoromethanesulfonate
SMILESO=[N+]([O-])c1cc(OS(=O)(=O)C(F)(F)F)c(F)cc1F
InChIInChI=1S/C7H2F5NO5S/c8-3-1-4(9)6(2-5(3)13(14)15)18-19(16,17)7(10,11)12/h1-2H
InChIKeyZATQUEIKLSGBDO-UHFFFAOYSA-N
MW307.15 g/mol
LogP2.10
Rot. Bonds3

About (2,4-difluoro-5-nitrophenyl) trifluoromethanesulfonate

(2,4-difluoro-5-nitrophenyl) trifluoromethanesulfonate (PubChem CID 122361170) has the molecular formula C7H2F5NO5S and a molecular weight of 307.15 g/mol. Its IUPAC name is (2,4-difluoro-5-nitrophenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2,4-difluoro-5-nitrophenyl) trifluoromethanesulfonate
PubChem CID122361170
Molecular FormulaC7H2F5NO5S
Molecular Weight307.15 g/mol
Exact Mass306.96
IUPAC Name(2,4-difluoro-5-nitrophenyl) trifluoromethanesulfonate
SMILESO=[N+]([O-])c1cc(OS(=O)(=O)C(F)(F)F)c(F)cc1F
InChIInChI=1S/C7H2F5NO5S/c8-3-1-4(9)6(2-5(3)13(14)15)18-19(16,17)7(10,11)12/h1-2H
InChIKeyZATQUEIKLSGBDO-UHFFFAOYSA-N
XLogP2.10
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(5-chloro-2-nitrophenyl) trifluoromethanesulfonate
CID 122200868
[4-(4-fluorophenyl)-2-nitrophenyl] trifluoromethanesulfonate
CID 150616068
(2,4-difluoro-5-nitrophenyl) acetate
CID 174766654
(5-formyl-2-nitrophenyl) trifluoromethanesulfonate
CID 10924535
1,5-difluoro-2-(fluoromethoxy)-4-nitrobenzene
CID 118852839
1,4-difluoro-2,5-dinitrobenzene
CID 14951568
4-cyclopropyl-2-fluoro-1-nitrobenzene;(3-fluoro-4-nitrophenyl) trifluoromethanesulfonate
CID 159413937
1-fluoro-4-(4-fluoro-2-methyl-5-nitrophenoxy)-5-methyl-2-nitrobenzene
CID 142787352
acetic acid;1,2,4-trifluoro-5-nitrobenzene
CID 174830046
(3-nitro-2-pyridinyl) trifluoromethanesulfonate
CID 3252111
2-(2,4-difluoro-5-nitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 166610434
2-(2,5-difluoro-4-nitrophenoxy)acetic acid
CID 63600039

Frequently Asked Questions

What is the IUPAC name of (2,4-difluoro-5-nitrophenyl) trifluoromethanesulfonate?
The IUPAC name of (2,4-difluoro-5-nitrophenyl) trifluoromethanesulfonate (CID 122361170) is (2,4-difluoro-5-nitrophenyl) trifluoromethanesulfonate.
What is the SMILES notation for (2,4-difluoro-5-nitrophenyl) trifluoromethanesulfonate?
The canonical SMILES for (2,4-difluoro-5-nitrophenyl) trifluoromethanesulfonate is O=[N+]([O-])c1cc(OS(=O)(=O)C(F)(F)F)c(F)cc1F.
What is the InChIKey of (2,4-difluoro-5-nitrophenyl) trifluoromethanesulfonate?
The InChIKey is ZATQUEIKLSGBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2F5NO5S/c8-3-1-4(9)6(2-5(3)13(14)15)18-19(16,17)7(10,11)12/h1-2H.
What are the key properties of (2,4-difluoro-5-nitrophenyl) trifluoromethanesulfonate?
(2,4-difluoro-5-nitrophenyl) trifluoromethanesulfonate has a molecular weight of 307.15 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluoro-5-nitrophenyl) trifluoromethanesulfonate is sourced from PubChem (CID 122361170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).