4-[2-(2,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene-1,3-dicarboxylic acid

C19H10F6O8 — CID 22156069

IUPAC4-[2-(2,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1ccc(C(c2ccc(C(=O)O)cc2C(=O)O)(C(F)(F)F)C(F)(F)F)c(C(=O)O)c1
InChIInChI=1S/C19H10F6O8/c20-18(21,22)17(19(23,24)25,11-3-1-7(13(26)27)5-9(11)15(30)31)12-4-2-8(14(28)29)6-10(12)16(32)33/h1-6H,(H,26,27)(H,28,29)(H,30,31)(H,32,33)
InChIKeyJKTZMQWUHBOMGV-UHFFFAOYSA-N
MW480.27 g/mol
LogP3.89
Rot. Bonds6

About 4-[2-(2,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene-1,3-dicarboxylic acid

4-[2-(2,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene-1,3-dicarboxylic acid (PubChem CID 22156069) has the molecular formula C19H10F6O8 and a molecular weight of 480.27 g/mol. Its IUPAC name is 4-[2-(2,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[2-(2,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene-1,3-dicarboxylic acid
PubChem CID22156069
Molecular FormulaC19H10F6O8
Molecular Weight480.27 g/mol
Exact Mass480.03
IUPAC Name4-[2-(2,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1ccc(C(c2ccc(C(=O)O)cc2C(=O)O)(C(F)(F)F)C(F)(F)F)c(C(=O)O)c1
InChIInChI=1S/C19H10F6O8/c20-18(21,22)17(19(23,24)25,11-3-1-7(13(26)27)5-9(11)15(30)31)12-4-2-8(14(28)29)6-10(12)16(32)33/h1-6H,(H,26,27)(H,28,29)(H,30,31)(H,32,33)
InChIKeyJKTZMQWUHBOMGV-UHFFFAOYSA-N
XLogP3.89
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.27
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[2-(2,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene-1,3-dicarboxylic acid (CID 22156069) is 4-[2-(2,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[2-(2,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[2-(2,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene-1,3-dicarboxylic acid is O=C(O)c1ccc(C(c2ccc(C(=O)O)cc2C(=O)O)(C(F)(F)F)C(F)(F)F)c(C(=O)O)c1.
What is the InChIKey of 4-[2-(2,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is JKTZMQWUHBOMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F6O8/c20-18(21,22)17(19(23,24)25,11-3-1-7(13(26)27)5-9(11)15(30)31)12-4-2-8(14(28)29)6-10(12)16(32)33/h1-6H,(H,26,27)(H,28,29)(H,30,31)(H,32,33).
What are the key properties of 4-[2-(2,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene-1,3-dicarboxylic acid?
4-[2-(2,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 480.27 g/mol, XLogP of 3.89, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 22156069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).