(5-formyl-2-nitrophenyl) trifluoromethanesulfonate

C8H4F3NO6S — CID 10924535

IUPAC(5-formyl-2-nitrophenyl) trifluoromethanesulfonate
SMILESO=Cc1ccc([N+](=O)[O-])c(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C8H4F3NO6S/c9-8(10,11)19(16,17)18-7-3-5(4-13)1-2-6(7)12(14)15/h1-4H
InChIKeyAYIXENKMQZRDFH-UHFFFAOYSA-N
MW299.18 g/mol
LogP1.64
Rot. Bonds4

About (5-formyl-2-nitrophenyl) trifluoromethanesulfonate

(5-formyl-2-nitrophenyl) trifluoromethanesulfonate (PubChem CID 10924535) has the molecular formula C8H4F3NO6S and a molecular weight of 299.18 g/mol. Its IUPAC name is (5-formyl-2-nitrophenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(5-formyl-2-nitrophenyl) trifluoromethanesulfonate
PubChem CID10924535
Molecular FormulaC8H4F3NO6S
Molecular Weight299.18 g/mol
Exact Mass298.97
IUPAC Name(5-formyl-2-nitrophenyl) trifluoromethanesulfonate
SMILESO=Cc1ccc([N+](=O)[O-])c(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C8H4F3NO6S/c9-8(10,11)19(16,17)18-7-3-5(4-13)1-2-6(7)12(14)15/h1-4H
InChIKeyAYIXENKMQZRDFH-UHFFFAOYSA-N
XLogP1.64
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.18
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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
3-(2-hydroxy-2-methylpropoxy)-4-nitrobenzaldehyde
CID 62116416
[4-(4-fluorophenyl)-2-nitrophenyl] trifluoromethanesulfonate
CID 150616068
(2,4-difluoro-5-nitrophenyl) trifluoromethanesulfonate
CID 122361170
3-(3-hydroxypropoxy)-4-nitrobenzaldehyde
CID 62115712
3-[2-[2-(5-formyl-2-nitrophenoxy)ethoxy]ethoxy]-4-nitrobenzaldehyde
CID 102336547
2-fluoro-2-(4-formyl-2-nitrophenoxy)acetic acid
CID 123757501
[2-formyl-4-[(E)-prop-1-enyl]phenyl] trifluoromethanesulfonate
CID 166974078
4-nitro-3-(4-nitrophenoxy)benzaldehyde
CID 133447393
4-methoxy-3-nitrobenzaldehyde
CID 700608
(4-chloro-2-formylphenyl) trifluoromethanesulfonate
CID 11737792
2-(4-formyl-2-nitrophenoxy)acetic acid
CID 4763784

Frequently Asked Questions

What is the IUPAC name of (5-formyl-2-nitrophenyl) trifluoromethanesulfonate?
The IUPAC name of (5-formyl-2-nitrophenyl) trifluoromethanesulfonate (CID 10924535) is (5-formyl-2-nitrophenyl) trifluoromethanesulfonate.
What is the SMILES notation for (5-formyl-2-nitrophenyl) trifluoromethanesulfonate?
The canonical SMILES for (5-formyl-2-nitrophenyl) trifluoromethanesulfonate is O=Cc1ccc([N+](=O)[O-])c(OS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of (5-formyl-2-nitrophenyl) trifluoromethanesulfonate?
The InChIKey is AYIXENKMQZRDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3NO6S/c9-8(10,11)19(16,17)18-7-3-5(4-13)1-2-6(7)12(14)15/h1-4H.
What are the key properties of (5-formyl-2-nitrophenyl) trifluoromethanesulfonate?
(5-formyl-2-nitrophenyl) trifluoromethanesulfonate has a molecular weight of 299.18 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-formyl-2-nitrophenyl) trifluoromethanesulfonate is sourced from PubChem (CID 10924535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).