3-[1-(2,3-dicarboxyphenyl)-1,2,2,3,3,3-hexafluoropropyl]phthalic acid

C19H10F6O8 — CID 22486372

IUPAC3-[1-(2,3-dicarboxyphenyl)-1,2,2,3,3,3-hexafluoropropyl]phthalic acid
SMILESO=C(O)c1cccc(C(F)(c2cccc(C(=O)O)c2C(=O)O)C(F)(F)C(F)(F)F)c1C(=O)O
InChIInChI=1S/C19H10F6O8/c20-17(18(21,22)19(23,24)25,9-5-1-3-7(13(26)27)11(9)15(30)31)10-6-2-4-8(14(28)29)12(10)16(32)33/h1-6H,(H,26,27)(H,28,29)(H,30,31)(H,32,33)
InChIKeyFHOGZZXYUFKXIU-UHFFFAOYSA-N
MW480.27 g/mol
LogP3.89
Rot. Bonds7

About 3-[1-(2,3-dicarboxyphenyl)-1,2,2,3,3,3-hexafluoropropyl]phthalic acid

3-[1-(2,3-dicarboxyphenyl)-1,2,2,3,3,3-hexafluoropropyl]phthalic acid (PubChem CID 22486372) has the molecular formula C19H10F6O8 and a molecular weight of 480.27 g/mol. Its IUPAC name is 3-[1-(2,3-dicarboxyphenyl)-1,2,2,3,3,3-hexafluoropropyl]phthalic acid.

Molecular Properties

Compound Name3-[1-(2,3-dicarboxyphenyl)-1,2,2,3,3,3-hexafluoropropyl]phthalic acid
PubChem CID22486372
Molecular FormulaC19H10F6O8
Molecular Weight480.27 g/mol
Exact Mass480.03
IUPAC Name3-[1-(2,3-dicarboxyphenyl)-1,2,2,3,3,3-hexafluoropropyl]phthalic acid
SMILESO=C(O)c1cccc(C(F)(c2cccc(C(=O)O)c2C(=O)O)C(F)(F)C(F)(F)F)c1C(=O)O
InChIInChI=1S/C19H10F6O8/c20-17(18(21,22)19(23,24)25,9-5-1-3-7(13(26)27)11(9)15(30)31)10-6-2-4-8(14(28)29)12(10)16(32)33/h1-6H,(H,26,27)(H,28,29)(H,30,31)(H,32,33)
InChIKeyFHOGZZXYUFKXIU-UHFFFAOYSA-N
XLogP3.89
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,3-dicarboxyphenyl)-1,2,2,3,3,3-hexafluoropropyl]phthalic acid?
The IUPAC name of 3-[1-(2,3-dicarboxyphenyl)-1,2,2,3,3,3-hexafluoropropyl]phthalic acid (CID 22486372) is 3-[1-(2,3-dicarboxyphenyl)-1,2,2,3,3,3-hexafluoropropyl]phthalic acid.
What is the SMILES notation for 3-[1-(2,3-dicarboxyphenyl)-1,2,2,3,3,3-hexafluoropropyl]phthalic acid?
The canonical SMILES for 3-[1-(2,3-dicarboxyphenyl)-1,2,2,3,3,3-hexafluoropropyl]phthalic acid is O=C(O)c1cccc(C(F)(c2cccc(C(=O)O)c2C(=O)O)C(F)(F)C(F)(F)F)c1C(=O)O.
What is the InChIKey of 3-[1-(2,3-dicarboxyphenyl)-1,2,2,3,3,3-hexafluoropropyl]phthalic acid?
The InChIKey is FHOGZZXYUFKXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F6O8/c20-17(18(21,22)19(23,24)25,9-5-1-3-7(13(26)27)11(9)15(30)31)10-6-2-4-8(14(28)29)12(10)16(32)33/h1-6H,(H,26,27)(H,28,29)(H,30,31)(H,32,33).
What are the key properties of 3-[1-(2,3-dicarboxyphenyl)-1,2,2,3,3,3-hexafluoropropyl]phthalic acid?
3-[1-(2,3-dicarboxyphenyl)-1,2,2,3,3,3-hexafluoropropyl]phthalic acid has a molecular weight of 480.27 g/mol, XLogP of 3.89, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,3-dicarboxyphenyl)-1,2,2,3,3,3-hexafluoropropyl]phthalic acid is sourced from PubChem (CID 22486372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).