4-[4,5-dicarboxy-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phthalic acid

C18H8F6O8 — CID 22027124

IUPAC4-[4,5-dicarboxy-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phthalic acid
SMILESO=C(O)c1cc(-c2cc(C(=O)O)c(C(=O)O)cc2C(F)(F)F)c(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C18H8F6O8/c19-17(20,21)11-3-9(15(29)30)7(13(25)26)1-5(11)6-2-8(14(27)28)10(16(31)32)4-12(6)18(22,23)24/h1-4H,(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeyMDTGSTSUJPGOOG-UHFFFAOYSA-N
MW466.24 g/mol
LogP4.18
Rot. Bonds5

About 4-[4,5-dicarboxy-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phthalic acid

4-[4,5-dicarboxy-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phthalic acid (PubChem CID 22027124) has the molecular formula C18H8F6O8 and a molecular weight of 466.24 g/mol. Its IUPAC name is 4-[4,5-dicarboxy-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phthalic acid.

Molecular Properties

Compound Name4-[4,5-dicarboxy-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phthalic acid
PubChem CID22027124
Molecular FormulaC18H8F6O8
Molecular Weight466.24 g/mol
Exact Mass466.01
IUPAC Name4-[4,5-dicarboxy-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phthalic acid
SMILESO=C(O)c1cc(-c2cc(C(=O)O)c(C(=O)O)cc2C(F)(F)F)c(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C18H8F6O8/c19-17(20,21)11-3-9(15(29)30)7(13(25)26)1-5(11)6-2-8(14(27)28)10(16(31)32)4-12(6)18(22,23)24/h1-4H,(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeyMDTGSTSUJPGOOG-UHFFFAOYSA-N
XLogP4.18
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.24
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4,5-dicarboxy-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phthalic acid?
The IUPAC name of 4-[4,5-dicarboxy-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phthalic acid (CID 22027124) is 4-[4,5-dicarboxy-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phthalic acid.
What is the SMILES notation for 4-[4,5-dicarboxy-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phthalic acid?
The canonical SMILES for 4-[4,5-dicarboxy-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phthalic acid is O=C(O)c1cc(-c2cc(C(=O)O)c(C(=O)O)cc2C(F)(F)F)c(C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 4-[4,5-dicarboxy-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phthalic acid?
The InChIKey is MDTGSTSUJPGOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8F6O8/c19-17(20,21)11-3-9(15(29)30)7(13(25)26)1-5(11)6-2-8(14(27)28)10(16(31)32)4-12(6)18(22,23)24/h1-4H,(H,25,26)(H,27,28)(H,29,30)(H,31,32).
What are the key properties of 4-[4,5-dicarboxy-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phthalic acid?
4-[4,5-dicarboxy-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phthalic acid has a molecular weight of 466.24 g/mol, XLogP of 4.18, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,5-dicarboxy-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phthalic acid is sourced from PubChem (CID 22027124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).