3-(2,3-dicarboxy-4,5,6-trifluorobenzoyl)-4,5,6-trifluorophthalic acid

C17H4F6O9 — CID 19891320

IUPAC3-(2,3-dicarboxy-4,5,6-trifluorobenzoyl)-4,5,6-trifluorophthalic acid
SMILESO=C(O)c1c(F)c(F)c(F)c(C(=O)c2c(F)c(F)c(F)c(C(=O)O)c2C(=O)O)c1C(=O)O
InChIInChI=1S/C17H4F6O9/c18-7-3(1(14(25)26)5(16(29)30)9(20)11(7)22)13(24)4-2(15(27)28)6(17(31)32)10(21)12(23)8(4)19/h(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeyDLYUBJAIFJQLNM-UHFFFAOYSA-N
MW466.20 g/mol
LogP2.55
Rot. Bonds6

About 3-(2,3-dicarboxy-4,5,6-trifluorobenzoyl)-4,5,6-trifluorophthalic acid

3-(2,3-dicarboxy-4,5,6-trifluorobenzoyl)-4,5,6-trifluorophthalic acid (PubChem CID 19891320) has the molecular formula C17H4F6O9 and a molecular weight of 466.20 g/mol. Its IUPAC name is 3-(2,3-dicarboxy-4,5,6-trifluorobenzoyl)-4,5,6-trifluorophthalic acid.

Molecular Properties

Compound Name3-(2,3-dicarboxy-4,5,6-trifluorobenzoyl)-4,5,6-trifluorophthalic acid
PubChem CID19891320
Molecular FormulaC17H4F6O9
Molecular Weight466.20 g/mol
Exact Mass465.98
IUPAC Name3-(2,3-dicarboxy-4,5,6-trifluorobenzoyl)-4,5,6-trifluorophthalic acid
SMILESO=C(O)c1c(F)c(F)c(F)c(C(=O)c2c(F)c(F)c(F)c(C(=O)O)c2C(=O)O)c1C(=O)O
InChIInChI=1S/C17H4F6O9/c18-7-3(1(14(25)26)5(16(29)30)9(20)11(7)22)13(24)4-2(15(27)28)6(17(31)32)10(21)12(23)8(4)19/h(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeyDLYUBJAIFJQLNM-UHFFFAOYSA-N
XLogP2.55
TPSA166.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.20
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Mellitic Acid
CID 2334
3,4,5,6-Tetrafluorophthalic acid
CID 69544
Benzophenonetetracarboxylic acid
CID 75592
2,2',5,5',6,6'-Hexafluoro[1,1'-biphenyl]-3,3',4,4'-tetracarboxylic acid
CID 298211
2,2'-Bis(trifluoromethyl)-4,4',5,5'-biphenyltetracarboxylic
CID 22027124
Hexa-fluoroisopropylidene bisphthalic acid
CID 22107569
Hexa fluoropropylidene bis(phthalic acid)
CID 22486372
2,3,6,7-Tetrafluoronaphthalene-1,4,5,8-tetracarboxylic acid
CID 23234488
Perfluoro-2-benzoylbenzoic acid
CID 139210756
2-[Carboxy(pentafluorophenyl)methyl]-3,4,5,6tetrafluorobenzoic acid
CID 139210770
3-(2,3-Dicarboxybenzoyl)phthalic acid
CID 21888861
Benzophenone-3,3',4,4'-tetracarboxylic acid dihydrate
CID 85746049

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dicarboxy-4,5,6-trifluorobenzoyl)-4,5,6-trifluorophthalic acid?
The IUPAC name of 3-(2,3-dicarboxy-4,5,6-trifluorobenzoyl)-4,5,6-trifluorophthalic acid (CID 19891320) is 3-(2,3-dicarboxy-4,5,6-trifluorobenzoyl)-4,5,6-trifluorophthalic acid.
What is the SMILES notation for 3-(2,3-dicarboxy-4,5,6-trifluorobenzoyl)-4,5,6-trifluorophthalic acid?
The canonical SMILES for 3-(2,3-dicarboxy-4,5,6-trifluorobenzoyl)-4,5,6-trifluorophthalic acid is O=C(O)c1c(F)c(F)c(F)c(C(=O)c2c(F)c(F)c(F)c(C(=O)O)c2C(=O)O)c1C(=O)O.
What is the InChIKey of 3-(2,3-dicarboxy-4,5,6-trifluorobenzoyl)-4,5,6-trifluorophthalic acid?
The InChIKey is DLYUBJAIFJQLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H4F6O9/c18-7-3(1(14(25)26)5(16(29)30)9(20)11(7)22)13(24)4-2(15(27)28)6(17(31)32)10(21)12(23)8(4)19/h(H,25,26)(H,27,28)(H,29,30)(H,31,32).
What are the key properties of 3-(2,3-dicarboxy-4,5,6-trifluorobenzoyl)-4,5,6-trifluorophthalic acid?
3-(2,3-dicarboxy-4,5,6-trifluorobenzoyl)-4,5,6-trifluorophthalic acid has a molecular weight of 466.20 g/mol, XLogP of 2.55, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dicarboxy-4,5,6-trifluorobenzoyl)-4,5,6-trifluorophthalic acid is sourced from PubChem (CID 19891320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).