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

C19H8F6O9 — CID 15180804

IUPAC9,9-bis(trifluoromethyl)xanthene-2,3,6,7-tetracarboxylic acid
SMILESO=C(O)c1cc2c(cc1C(=O)O)C(C(F)(F)F)(C(F)(F)F)c1cc(C(=O)O)c(C(=O)O)cc1O2
InChIInChI=1S/C19H8F6O9/c20-18(21,22)17(19(23,24)25)9-1-5(13(26)27)7(15(30)31)3-11(9)34-12-4-8(16(32)33)6(14(28)29)2-10(12)17/h1-4H,(H,26,27)(H,28,29)(H,30,31)(H,32,33)
InChIKeyRHLWTWUMSPIQMC-UHFFFAOYSA-N
MW494.25 g/mol
LogP4.00
Rot. Bonds4

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

9,9-bis(trifluoromethyl)xanthene-2,3,6,7-tetracarboxylic acid (PubChem CID 15180804) has the molecular formula C19H8F6O9 and a molecular weight of 494.25 g/mol. Its IUPAC name is 9,9-bis(trifluoromethyl)xanthene-2,3,6,7-tetracarboxylic acid.

Molecular Properties

Compound Name9,9-bis(trifluoromethyl)xanthene-2,3,6,7-tetracarboxylic acid
PubChem CID15180804
Molecular FormulaC19H8F6O9
Molecular Weight494.25 g/mol
Exact Mass494.01
IUPAC Name9,9-bis(trifluoromethyl)xanthene-2,3,6,7-tetracarboxylic acid
SMILESO=C(O)c1cc2c(cc1C(=O)O)C(C(F)(F)F)(C(F)(F)F)c1cc(C(=O)O)c(C(=O)O)cc1O2
InChIInChI=1S/C19H8F6O9/c20-18(21,22)17(19(23,24)25)9-1-5(13(26)27)7(15(30)31)3-11(9)34-12-4-8(16(32)33)6(14(28)29)2-10(12)17/h1-4H,(H,26,27)(H,28,29)(H,30,31)(H,32,33)
InChIKeyRHLWTWUMSPIQMC-UHFFFAOYSA-N
XLogP4.00
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 ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9,9-bis(trifluoromethyl)xanthene-2,3,6,7-tetracarboxylic acid?
The IUPAC name of 9,9-bis(trifluoromethyl)xanthene-2,3,6,7-tetracarboxylic acid (CID 15180804) is 9,9-bis(trifluoromethyl)xanthene-2,3,6,7-tetracarboxylic acid.
What is the SMILES notation for 9,9-bis(trifluoromethyl)xanthene-2,3,6,7-tetracarboxylic acid?
The canonical SMILES for 9,9-bis(trifluoromethyl)xanthene-2,3,6,7-tetracarboxylic acid is O=C(O)c1cc2c(cc1C(=O)O)C(C(F)(F)F)(C(F)(F)F)c1cc(C(=O)O)c(C(=O)O)cc1O2.
What is the InChIKey of 9,9-bis(trifluoromethyl)xanthene-2,3,6,7-tetracarboxylic acid?
The InChIKey is RHLWTWUMSPIQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H8F6O9/c20-18(21,22)17(19(23,24)25)9-1-5(13(26)27)7(15(30)31)3-11(9)34-12-4-8(16(32)33)6(14(28)29)2-10(12)17/h1-4H,(H,26,27)(H,28,29)(H,30,31)(H,32,33).
What are the key properties of 9,9-bis(trifluoromethyl)xanthene-2,3,6,7-tetracarboxylic acid?
9,9-bis(trifluoromethyl)xanthene-2,3,6,7-tetracarboxylic acid has a molecular weight of 494.25 g/mol, XLogP of 4.00, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-bis(trifluoromethyl)xanthene-2,3,6,7-tetracarboxylic acid is sourced from PubChem (CID 15180804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).