2,3-bis(2,2,3,3,4,4,5,5,5-nonafluoropentyl)terephthalic acid

C18H8F18O4 — CID 87351961

IUPAC2,3-bis(2,2,3,3,4,4,5,5,5-nonafluoropentyl)terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)c(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H8F18O4/c19-11(20,13(23,24)15(27,28)17(31,32)33)3-7-5(9(37)38)1-2-6(10(39)40)8(7)4-12(21,22)14(25,26)16(29,30)18(34,35)36/h1-2H,3-4H2,(H,37,38)(H,39,40)
InChIKeyQBOXANVJKIYSOP-UHFFFAOYSA-N
MW630.22 g/mol
LogP7.10
Rot. Bonds10

About 2,3-bis(2,2,3,3,4,4,5,5,5-nonafluoropentyl)terephthalic acid

2,3-bis(2,2,3,3,4,4,5,5,5-nonafluoropentyl)terephthalic acid (PubChem CID 87351961) has the molecular formula C18H8F18O4 and a molecular weight of 630.22 g/mol. Its IUPAC name is 2,3-bis(2,2,3,3,4,4,5,5,5-nonafluoropentyl)terephthalic acid.

Molecular Properties

Compound Name2,3-bis(2,2,3,3,4,4,5,5,5-nonafluoropentyl)terephthalic acid
PubChem CID87351961
Molecular FormulaC18H8F18O4
Molecular Weight630.22 g/mol
Exact Mass630.01
IUPAC Name2,3-bis(2,2,3,3,4,4,5,5,5-nonafluoropentyl)terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)c(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H8F18O4/c19-11(20,13(23,24)15(27,28)17(31,32)33)3-7-5(9(37)38)1-2-6(10(39)40)8(7)4-12(21,22)14(25,26)16(29,30)18(34,35)36/h1-2H,3-4H2,(H,37,38)(H,39,40)
InChIKeyQBOXANVJKIYSOP-UHFFFAOYSA-N
XLogP7.10
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.22
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(2,2,3,3,4,4,5,5,5-nonafluoropentyl)terephthalic acid?
The IUPAC name of 2,3-bis(2,2,3,3,4,4,5,5,5-nonafluoropentyl)terephthalic acid (CID 87351961) is 2,3-bis(2,2,3,3,4,4,5,5,5-nonafluoropentyl)terephthalic acid.
What is the SMILES notation for 2,3-bis(2,2,3,3,4,4,5,5,5-nonafluoropentyl)terephthalic acid?
The canonical SMILES for 2,3-bis(2,2,3,3,4,4,5,5,5-nonafluoropentyl)terephthalic acid is O=C(O)c1ccc(C(=O)O)c(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,3-bis(2,2,3,3,4,4,5,5,5-nonafluoropentyl)terephthalic acid?
The InChIKey is QBOXANVJKIYSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8F18O4/c19-11(20,13(23,24)15(27,28)17(31,32)33)3-7-5(9(37)38)1-2-6(10(39)40)8(7)4-12(21,22)14(25,26)16(29,30)18(34,35)36/h1-2H,3-4H2,(H,37,38)(H,39,40).
What are the key properties of 2,3-bis(2,2,3,3,4,4,5,5,5-nonafluoropentyl)terephthalic acid?
2,3-bis(2,2,3,3,4,4,5,5,5-nonafluoropentyl)terephthalic acid has a molecular weight of 630.22 g/mol, XLogP of 7.10, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(2,2,3,3,4,4,5,5,5-nonafluoropentyl)terephthalic acid is sourced from PubChem (CID 87351961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).