1-(2-carboxy-3,4,5,6,7,8-hexafluoronaphthalen-1-yl)-3,4,5,6,7,8-hexafluoronaphthalene-2-carboxylic acid

C22H2F12O4 — CID 139248160

IUPAC1-(2-carboxy-3,4,5,6,7,8-hexafluoronaphthalen-1-yl)-3,4,5,6,7,8-hexafluoronaphthalene-2-carboxylic acid
SMILESO=C(O)c1c(F)c(F)c2c(F)c(F)c(F)c(F)c2c1-c1c(C(=O)O)c(F)c(F)c2c(F)c(F)c(F)c(F)c12
InChIInChI=1S/C22H2F12O4/c23-9-3-1(7(21(35)36)15(29)11(25)5(3)13(27)19(33)17(9)31)2-4-6(12(26)16(30)8(2)22(37)38)14(28)20(34)18(32)10(4)24/h(H,35,36)(H,37,38)
InChIKeyVTMIWTHYKXOWIR-UHFFFAOYSA-N
MW558.23 g/mol
LogP6.73
Rot. Bonds3

About 1-(2-carboxy-3,4,5,6,7,8-hexafluoronaphthalen-1-yl)-3,4,5,6,7,8-hexafluoronaphthalene-2-carboxylic acid

1-(2-carboxy-3,4,5,6,7,8-hexafluoronaphthalen-1-yl)-3,4,5,6,7,8-hexafluoronaphthalene-2-carboxylic acid (PubChem CID 139248160) has the molecular formula C22H2F12O4 and a molecular weight of 558.23 g/mol. Its IUPAC name is 1-(2-carboxy-3,4,5,6,7,8-hexafluoronaphthalen-1-yl)-3,4,5,6,7,8-hexafluoronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-carboxy-3,4,5,6,7,8-hexafluoronaphthalen-1-yl)-3,4,5,6,7,8-hexafluoronaphthalene-2-carboxylic acid
PubChem CID139248160
Molecular FormulaC22H2F12O4
Molecular Weight558.23 g/mol
Exact Mass557.98
IUPAC Name1-(2-carboxy-3,4,5,6,7,8-hexafluoronaphthalen-1-yl)-3,4,5,6,7,8-hexafluoronaphthalene-2-carboxylic acid
SMILESO=C(O)c1c(F)c(F)c2c(F)c(F)c(F)c(F)c2c1-c1c(C(=O)O)c(F)c(F)c2c(F)c(F)c(F)c(F)c12
InChIInChI=1S/C22H2F12O4/c23-9-3-1(7(21(35)36)15(29)11(25)5(3)13(27)19(33)17(9)31)2-4-6(12(26)16(30)8(2)22(37)38)14(28)20(34)18(32)10(4)24/h(H,35,36)(H,37,38)
InChIKeyVTMIWTHYKXOWIR-UHFFFAOYSA-N
XLogP6.73
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.23
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-carboxy-3,4,5,6,7,8-hexafluoronaphthalen-1-yl)-3,4,5,6,7,8-hexafluoronaphthalene-2-carboxylic acid?
The IUPAC name of 1-(2-carboxy-3,4,5,6,7,8-hexafluoronaphthalen-1-yl)-3,4,5,6,7,8-hexafluoronaphthalene-2-carboxylic acid (CID 139248160) is 1-(2-carboxy-3,4,5,6,7,8-hexafluoronaphthalen-1-yl)-3,4,5,6,7,8-hexafluoronaphthalene-2-carboxylic acid.
What is the SMILES notation for 1-(2-carboxy-3,4,5,6,7,8-hexafluoronaphthalen-1-yl)-3,4,5,6,7,8-hexafluoronaphthalene-2-carboxylic acid?
The canonical SMILES for 1-(2-carboxy-3,4,5,6,7,8-hexafluoronaphthalen-1-yl)-3,4,5,6,7,8-hexafluoronaphthalene-2-carboxylic acid is O=C(O)c1c(F)c(F)c2c(F)c(F)c(F)c(F)c2c1-c1c(C(=O)O)c(F)c(F)c2c(F)c(F)c(F)c(F)c12.
What is the InChIKey of 1-(2-carboxy-3,4,5,6,7,8-hexafluoronaphthalen-1-yl)-3,4,5,6,7,8-hexafluoronaphthalene-2-carboxylic acid?
The InChIKey is VTMIWTHYKXOWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H2F12O4/c23-9-3-1(7(21(35)36)15(29)11(25)5(3)13(27)19(33)17(9)31)2-4-6(12(26)16(30)8(2)22(37)38)14(28)20(34)18(32)10(4)24/h(H,35,36)(H,37,38).
What are the key properties of 1-(2-carboxy-3,4,5,6,7,8-hexafluoronaphthalen-1-yl)-3,4,5,6,7,8-hexafluoronaphthalene-2-carboxylic acid?
1-(2-carboxy-3,4,5,6,7,8-hexafluoronaphthalen-1-yl)-3,4,5,6,7,8-hexafluoronaphthalene-2-carboxylic acid has a molecular weight of 558.23 g/mol, XLogP of 6.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-carboxy-3,4,5,6,7,8-hexafluoronaphthalen-1-yl)-3,4,5,6,7,8-hexafluoronaphthalene-2-carboxylic acid is sourced from PubChem (CID 139248160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).