2,3,4,5-tetrafluoro-6-fluorooxycarbonylbenzoic acid

C8HF5O4 — CID 150469722

IUPAC2,3,4,5-tetrafluoro-6-fluorooxycarbonylbenzoic acid
SMILESO=C(O)c1c(F)c(F)c(F)c(F)c1C(=O)OF
InChIInChI=1S/C8HF5O4/c9-3-1(7(14)15)2(8(16)17-13)4(10)6(12)5(3)11/h(H,14,15)
InChIKeyHRNSJDUNUNRMKY-UHFFFAOYSA-N
MW256.08 g/mol
LogP1.98
Rot. Bonds2

About 2,3,4,5-tetrafluoro-6-fluorooxycarbonylbenzoic acid

2,3,4,5-tetrafluoro-6-fluorooxycarbonylbenzoic acid (PubChem CID 150469722) has the molecular formula C8HF5O4 and a molecular weight of 256.08 g/mol. Its IUPAC name is 2,3,4,5-tetrafluoro-6-fluorooxycarbonylbenzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrafluoro-6-fluorooxycarbonylbenzoic acid
PubChem CID150469722
Molecular FormulaC8HF5O4
Molecular Weight256.08 g/mol
Exact Mass255.98
IUPAC Name2,3,4,5-tetrafluoro-6-fluorooxycarbonylbenzoic acid
SMILESO=C(O)c1c(F)c(F)c(F)c(F)c1C(=O)OF
InChIInChI=1S/C8HF5O4/c9-3-1(7(14)15)2(8(16)17-13)4(10)6(12)5(3)11/h(H,14,15)
InChIKeyHRNSJDUNUNRMKY-UHFFFAOYSA-N
XLogP1.98
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.08
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2,3,4,5-tetrafluoro-6-fluorooxycarbonylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

mercury;3,4,5,6-tetrafluorophthalic acid
CID 87844638
2,3,4,5,6-pentafluoro(13C)benzoic acid
CID 171380486
alumane;2,3,4,5,6-pentafluorobenzoic acid
CID 175014450
cadmium;bis(2,3,4,5,6-pentafluorobenzoic acid)
CID 135046490
3-(2,3-dicarboxy-4,5,6-trifluorobenzoyl)-4,5,6-trifluorophthalic acid
CID 19891320
magnesium;2,3,4,5,6-pentafluorobenzoic acid;chloride
CID 173268158
ethane;2,3,5,6-tetrafluoroterephthalic acid
CID 142538632
2-amino-3,4,5,6-tetrafluorobenzoic acid
CID 139081576
azane;fluoro 2,6-difluoro-3,4,5-trifluorooxybenzoate
CID 174774596
2,3,4,5-tetrafluoro-6-(4-iodo-2,6-dimethylphenoxy)carbonylbenzoic acid
CID 174246631
5,6,7,8-tetrafluoro-4-(2,3,4-tricarboxy-5,6,7,8-tetrafluoronaphthalene-1-carbonyl)oxycarbonylnaphthalene-1,2,3-tricarboxylic acid
CID 87074087
3-[3-(2,3-dicarboxy-4,5,6-trifluorophenyl)propyl]-4,5,6-trifluorophthalic acid
CID 176793165

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrafluoro-6-fluorooxycarbonylbenzoic acid?
The IUPAC name of 2,3,4,5-tetrafluoro-6-fluorooxycarbonylbenzoic acid (CID 150469722) is 2,3,4,5-tetrafluoro-6-fluorooxycarbonylbenzoic acid.
What is the SMILES notation for 2,3,4,5-tetrafluoro-6-fluorooxycarbonylbenzoic acid?
The canonical SMILES for 2,3,4,5-tetrafluoro-6-fluorooxycarbonylbenzoic acid is O=C(O)c1c(F)c(F)c(F)c(F)c1C(=O)OF.
What is the InChIKey of 2,3,4,5-tetrafluoro-6-fluorooxycarbonylbenzoic acid?
The InChIKey is HRNSJDUNUNRMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8HF5O4/c9-3-1(7(14)15)2(8(16)17-13)4(10)6(12)5(3)11/h(H,14,15).
What are the key properties of 2,3,4,5-tetrafluoro-6-fluorooxycarbonylbenzoic acid?
2,3,4,5-tetrafluoro-6-fluorooxycarbonylbenzoic acid has a molecular weight of 256.08 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrafluoro-6-fluorooxycarbonylbenzoic acid is sourced from PubChem (CID 150469722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).