5,6-bis(trifluoromethyl)-9H-xanthene-1,2,3,4-tetracarboxylic acid

C19H8F6O9 — CID 166072354

IUPAC5,6-bis(trifluoromethyl)-9H-xanthene-1,2,3,4-tetracarboxylic acid
SMILESO=C(O)c1c2c(c(C(=O)O)c(C(=O)O)c1C(=O)O)Oc1c(ccc(C(F)(F)F)c1C(F)(F)F)C2
InChIInChI=1S/C19H8F6O9/c20-18(21,22)6-2-1-4-3-5-7(14(26)27)8(15(28)29)9(16(30)31)10(17(32)33)13(5)34-12(4)11(6)19(23,24)25/h1-2H,3H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)
InChIKeyHBFNTKRMEWYVBR-UHFFFAOYSA-N
MW494.25 g/mol
LogP4.21
Rot. Bonds4

About 5,6-bis(trifluoromethyl)-9H-xanthene-1,2,3,4-tetracarboxylic acid

5,6-bis(trifluoromethyl)-9H-xanthene-1,2,3,4-tetracarboxylic acid (PubChem CID 166072354) has the molecular formula C19H8F6O9 and a molecular weight of 494.25 g/mol. Its IUPAC name is 5,6-bis(trifluoromethyl)-9H-xanthene-1,2,3,4-tetracarboxylic acid.

Molecular Properties

Compound Name5,6-bis(trifluoromethyl)-9H-xanthene-1,2,3,4-tetracarboxylic acid
PubChem CID166072354
Molecular FormulaC19H8F6O9
Molecular Weight494.25 g/mol
Exact Mass494.01
IUPAC Name5,6-bis(trifluoromethyl)-9H-xanthene-1,2,3,4-tetracarboxylic acid
SMILESO=C(O)c1c2c(c(C(=O)O)c(C(=O)O)c1C(=O)O)Oc1c(ccc(C(F)(F)F)c1C(F)(F)F)C2
InChIInChI=1S/C19H8F6O9/c20-18(21,22)6-2-1-4-3-5-7(14(26)27)8(15(28)29)9(16(30)31)10(17(32)33)13(5)34-12(4)11(6)19(23,24)25/h1-2H,3H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)
InChIKeyHBFNTKRMEWYVBR-UHFFFAOYSA-N
XLogP4.21
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.25
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,6-bis(trifluoromethyl)-9H-xanthene-1,2,3,4-tetracarboxylic acid?
The IUPAC name of 5,6-bis(trifluoromethyl)-9H-xanthene-1,2,3,4-tetracarboxylic acid (CID 166072354) is 5,6-bis(trifluoromethyl)-9H-xanthene-1,2,3,4-tetracarboxylic acid.
What is the SMILES notation for 5,6-bis(trifluoromethyl)-9H-xanthene-1,2,3,4-tetracarboxylic acid?
The canonical SMILES for 5,6-bis(trifluoromethyl)-9H-xanthene-1,2,3,4-tetracarboxylic acid is O=C(O)c1c2c(c(C(=O)O)c(C(=O)O)c1C(=O)O)Oc1c(ccc(C(F)(F)F)c1C(F)(F)F)C2.
What is the InChIKey of 5,6-bis(trifluoromethyl)-9H-xanthene-1,2,3,4-tetracarboxylic acid?
The InChIKey is HBFNTKRMEWYVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H8F6O9/c20-18(21,22)6-2-1-4-3-5-7(14(26)27)8(15(28)29)9(16(30)31)10(17(32)33)13(5)34-12(4)11(6)19(23,24)25/h1-2H,3H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33).
What are the key properties of 5,6-bis(trifluoromethyl)-9H-xanthene-1,2,3,4-tetracarboxylic acid?
5,6-bis(trifluoromethyl)-9H-xanthene-1,2,3,4-tetracarboxylic acid has a molecular weight of 494.25 g/mol, XLogP of 4.21, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(trifluoromethyl)-9H-xanthene-1,2,3,4-tetracarboxylic acid is sourced from PubChem (CID 166072354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).