[4-(4-fluorophenyl)-2-nitrophenyl] trifluoromethanesulfonate

C13H7F4NO5S — CID 150616068

IUPAC[4-(4-fluorophenyl)-2-nitrophenyl] trifluoromethanesulfonate
SMILESO=[N+]([O-])c1cc(-c2ccc(F)cc2)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H7F4NO5S/c14-10-4-1-8(2-5-10)9-3-6-12(11(7-9)18(19)20)23-24(21,22)13(15,16)17/h1-7H
InChIKeyIUXIPCBKAWRCBQ-UHFFFAOYSA-N
MW365.26 g/mol
LogP3.63
Rot. Bonds4

About [4-(4-fluorophenyl)-2-nitrophenyl] trifluoromethanesulfonate

[4-(4-fluorophenyl)-2-nitrophenyl] trifluoromethanesulfonate (PubChem CID 150616068) has the molecular formula C13H7F4NO5S and a molecular weight of 365.26 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-2-nitrophenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-2-nitrophenyl] trifluoromethanesulfonate
PubChem CID150616068
Molecular FormulaC13H7F4NO5S
Molecular Weight365.26 g/mol
Exact Mass365.00
IUPAC Name[4-(4-fluorophenyl)-2-nitrophenyl] trifluoromethanesulfonate
SMILESO=[N+]([O-])c1cc(-c2ccc(F)cc2)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H7F4NO5S/c14-10-4-1-8(2-5-10)9-3-6-12(11(7-9)18(19)20)23-24(21,22)13(15,16)17/h1-7H
InChIKeyIUXIPCBKAWRCBQ-UHFFFAOYSA-N
XLogP3.63
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.26
LogP ≤ 53.63
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
(2,4-difluoro-5-nitrophenyl) trifluoromethanesulfonate
CID 122361170
(5-formyl-2-nitrophenyl) trifluoromethanesulfonate
CID 10924535
[6-[4-(4-fluorophenyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate
CID 166850280
(4-nitro-2-prop-2-enylphenyl) trifluoromethanesulfonate
CID 21472403
ethyl 2-[4-(4-fluorophenoxy)phenyl]-6-nitro-5-(trifluoromethylsulfonyloxy)-1-benzofuran-3-carboxylate
CID 87368018
(4-fluoro-2-iodophenyl) trifluoromethanesulfonate
CID 135038128
4-[3-nitro-4-(trifluoromethoxy)phenyl]pyridine
CID 46317127
(4-fluoro-2-prop-2-enylphenyl) trifluoromethanesulfonate
CID 122214866
[6-(4-fluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl] trifluoromethanesulfonate
CID 165135959
2-nitro-1-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzene
CID 118834881
(2-nitrophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 11362175

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)-2-nitrophenyl] trifluoromethanesulfonate?
The IUPAC name of [4-(4-fluorophenyl)-2-nitrophenyl] trifluoromethanesulfonate (CID 150616068) is [4-(4-fluorophenyl)-2-nitrophenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(4-fluorophenyl)-2-nitrophenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(4-fluorophenyl)-2-nitrophenyl] trifluoromethanesulfonate is O=[N+]([O-])c1cc(-c2ccc(F)cc2)ccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [4-(4-fluorophenyl)-2-nitrophenyl] trifluoromethanesulfonate?
The InChIKey is IUXIPCBKAWRCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F4NO5S/c14-10-4-1-8(2-5-10)9-3-6-12(11(7-9)18(19)20)23-24(21,22)13(15,16)17/h1-7H.
What are the key properties of [4-(4-fluorophenyl)-2-nitrophenyl] trifluoromethanesulfonate?
[4-(4-fluorophenyl)-2-nitrophenyl] trifluoromethanesulfonate has a molecular weight of 365.26 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)-2-nitrophenyl] trifluoromethanesulfonate is sourced from PubChem (CID 150616068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).