9-phenyl-9-(trifluoromethyl)xanthene-2,3,6,7-tetracarboxylic acid

C24H13F3O9 — CID 22909908

IUPAC9-phenyl-9-(trifluoromethyl)xanthene-2,3,6,7-tetracarboxylic acid
SMILESO=C(O)c1cc2c(cc1C(=O)O)C(c1ccccc1)(C(F)(F)F)c1cc(C(=O)O)c(C(=O)O)cc1O2
InChIInChI=1S/C24H13F3O9/c25-24(26,27)23(10-4-2-1-3-5-10)15-6-11(19(28)29)13(21(32)33)8-17(15)36-18-9-14(22(34)35)12(20(30)31)7-16(18)23/h1-9H,(H,28,29)(H,30,31)(H,32,33)(H,34,35)
InChIKeyVYFUAJUYFVNYHH-UHFFFAOYSA-N
MW502.35 g/mol
LogP4.48
Rot. Bonds5

About 9-phenyl-9-(trifluoromethyl)xanthene-2,3,6,7-tetracarboxylic acid

9-phenyl-9-(trifluoromethyl)xanthene-2,3,6,7-tetracarboxylic acid (PubChem CID 22909908) has the molecular formula C24H13F3O9 and a molecular weight of 502.35 g/mol. Its IUPAC name is 9-phenyl-9-(trifluoromethyl)xanthene-2,3,6,7-tetracarboxylic acid.

Molecular Properties

Compound Name9-phenyl-9-(trifluoromethyl)xanthene-2,3,6,7-tetracarboxylic acid
PubChem CID22909908
Molecular FormulaC24H13F3O9
Molecular Weight502.35 g/mol
Exact Mass502.05
IUPAC Name9-phenyl-9-(trifluoromethyl)xanthene-2,3,6,7-tetracarboxylic acid
SMILESO=C(O)c1cc2c(cc1C(=O)O)C(c1ccccc1)(C(F)(F)F)c1cc(C(=O)O)c(C(=O)O)cc1O2
InChIInChI=1S/C24H13F3O9/c25-24(26,27)23(10-4-2-1-3-5-10)15-6-11(19(28)29)13(21(32)33)8-17(15)36-18-9-14(22(34)35)12(20(30)31)7-16(18)23/h1-9H,(H,28,29)(H,30,31)(H,32,33)(H,34,35)
InChIKeyVYFUAJUYFVNYHH-UHFFFAOYSA-N
XLogP4.48
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.35
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-phenyl-9-(trifluoromethyl)xanthene-2,3,6,7-tetracarboxylic acid?
The IUPAC name of 9-phenyl-9-(trifluoromethyl)xanthene-2,3,6,7-tetracarboxylic acid (CID 22909908) is 9-phenyl-9-(trifluoromethyl)xanthene-2,3,6,7-tetracarboxylic acid.
What is the SMILES notation for 9-phenyl-9-(trifluoromethyl)xanthene-2,3,6,7-tetracarboxylic acid?
The canonical SMILES for 9-phenyl-9-(trifluoromethyl)xanthene-2,3,6,7-tetracarboxylic acid is O=C(O)c1cc2c(cc1C(=O)O)C(c1ccccc1)(C(F)(F)F)c1cc(C(=O)O)c(C(=O)O)cc1O2.
What is the InChIKey of 9-phenyl-9-(trifluoromethyl)xanthene-2,3,6,7-tetracarboxylic acid?
The InChIKey is VYFUAJUYFVNYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13F3O9/c25-24(26,27)23(10-4-2-1-3-5-10)15-6-11(19(28)29)13(21(32)33)8-17(15)36-18-9-14(22(34)35)12(20(30)31)7-16(18)23/h1-9H,(H,28,29)(H,30,31)(H,32,33)(H,34,35).
What are the key properties of 9-phenyl-9-(trifluoromethyl)xanthene-2,3,6,7-tetracarboxylic acid?
9-phenyl-9-(trifluoromethyl)xanthene-2,3,6,7-tetracarboxylic acid has a molecular weight of 502.35 g/mol, XLogP of 4.48, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-9-(trifluoromethyl)xanthene-2,3,6,7-tetracarboxylic acid is sourced from PubChem (CID 22909908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).