(4-nitrophenyl)azanium;trifluoromethanesulfonate

C7H7F3N2O5S — CID 15820537

IUPAC(4-nitrophenyl)azanium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.[NH3+]c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C6H6N2O2.CHF3O3S/c7-5-1-3-6(4-2-5)8(9)10;2-1(3,4)8(5,6)7/h1-4H,7H2;(H,5,6,7)
InChIKeyJFETUWBJHWVBMV-UHFFFAOYSA-N
MW288.20 g/mol
LogP0.52
Rot. Bonds1

About (4-nitrophenyl)azanium;trifluoromethanesulfonate

(4-nitrophenyl)azanium;trifluoromethanesulfonate (PubChem CID 15820537) has the molecular formula C7H7F3N2O5S and a molecular weight of 288.20 g/mol. Its IUPAC name is (4-nitrophenyl)azanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-nitrophenyl)azanium;trifluoromethanesulfonate
PubChem CID15820537
Molecular FormulaC7H7F3N2O5S
Molecular Weight288.20 g/mol
Exact Mass288.00
IUPAC Name(4-nitrophenyl)azanium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.[NH3+]c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C6H6N2O2.CHF3O3S/c7-5-1-3-6(4-2-5)8(9)10;2-1(3,4)8(5,6)7/h1-4H,7H2;(H,5,6,7)
InChIKeyJFETUWBJHWVBMV-UHFFFAOYSA-N
XLogP0.52
TPSA127.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.20
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

3-carboxy-4-hydroxybenzenesulfonate;(4-nitrophenyl)azanium;hydrate
CID 139086133
1-nitro-4-(trifluoromethyl)benzene;sulfuryl dichloride
CID 174710355
cesium 4-nitrobenzenesulfonate
CID 101283504
4-nitrobenzenesulfonic acid
CID 160847002
(4-nitrophenyl)azanium;4-(2-oxopyrrolidin-1-yl)benzenesulfonate
CID 45146735
(4-nitrophenyl)-[2,4,6-tri(propan-2-yl)phenyl]iodanium;trifluoromethanesulfonate
CID 24939027
(4-nitrophenyl)sulfanyl trifluoromethanesulfonate
CID 12963238
lanthanum(3+);tris(trifluoromethanesulfonate);hydrate
CID 71311383
scandium(3+);tris(trifluoromethanesulfonate);hydrate
CID 134128705
copper;bis(trifluoromethanesulfonate);trihydrate
CID 140682148
1,4-dinitrobenzene;nitrous acid
CID 174371180
4-nitrophenol
CID 88714583

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)azanium;trifluoromethanesulfonate?
The IUPAC name of (4-nitrophenyl)azanium;trifluoromethanesulfonate (CID 15820537) is (4-nitrophenyl)azanium;trifluoromethanesulfonate.
What is the SMILES notation for (4-nitrophenyl)azanium;trifluoromethanesulfonate?
The canonical SMILES for (4-nitrophenyl)azanium;trifluoromethanesulfonate is O=S(=O)([O-])C(F)(F)F.[NH3+]c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)azanium;trifluoromethanesulfonate?
The InChIKey is JFETUWBJHWVBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O2.CHF3O3S/c7-5-1-3-6(4-2-5)8(9)10;2-1(3,4)8(5,6)7/h1-4H,7H2;(H,5,6,7).
What are the key properties of (4-nitrophenyl)azanium;trifluoromethanesulfonate?
(4-nitrophenyl)azanium;trifluoromethanesulfonate has a molecular weight of 288.20 g/mol, XLogP of 0.52, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)azanium;trifluoromethanesulfonate is sourced from PubChem (CID 15820537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).