7-(trifluoromethoxycarbonyl)-9H-xanthene-2,3,6-tricarboxylic acid

C18H9F3O9 — CID 174656698

IUPAC7-(trifluoromethoxycarbonyl)-9H-xanthene-2,3,6-tricarboxylic acid
SMILESO=C(O)c1cc2c(cc1C(=O)O)Oc1cc(C(=O)O)c(C(=O)OC(F)(F)F)cc1C2
InChIInChI=1S/C18H9F3O9/c19-18(20,21)30-17(28)11-3-7-1-6-2-8(14(22)23)9(15(24)25)4-12(6)29-13(7)5-10(11)16(26)27/h2-5H,1H2,(H,22,23)(H,24,25)(H,26,27)
InChIKeyDZSSAHVIJFFKJY-UHFFFAOYSA-N
MW426.26 g/mol
LogP3.15
Rot. Bonds4

About 7-(trifluoromethoxycarbonyl)-9H-xanthene-2,3,6-tricarboxylic acid

7-(trifluoromethoxycarbonyl)-9H-xanthene-2,3,6-tricarboxylic acid (PubChem CID 174656698) has the molecular formula C18H9F3O9 and a molecular weight of 426.26 g/mol. Its IUPAC name is 7-(trifluoromethoxycarbonyl)-9H-xanthene-2,3,6-tricarboxylic acid.

Molecular Properties

Compound Name7-(trifluoromethoxycarbonyl)-9H-xanthene-2,3,6-tricarboxylic acid
PubChem CID174656698
Molecular FormulaC18H9F3O9
Molecular Weight426.26 g/mol
Exact Mass426.02
IUPAC Name7-(trifluoromethoxycarbonyl)-9H-xanthene-2,3,6-tricarboxylic acid
SMILESO=C(O)c1cc2c(cc1C(=O)O)Oc1cc(C(=O)O)c(C(=O)OC(F)(F)F)cc1C2
InChIInChI=1S/C18H9F3O9/c19-18(20,21)30-17(28)11-3-7-1-6-2-8(14(22)23)9(15(24)25)4-12(6)29-13(7)5-10(11)16(26)27/h2-5H,1H2,(H,22,23)(H,24,25)(H,26,27)
InChIKeyDZSSAHVIJFFKJY-UHFFFAOYSA-N
XLogP3.15
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.26
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(trifluoromethoxycarbonyl)-9H-xanthene-2,3,6-tricarboxylic acid?
The IUPAC name of 7-(trifluoromethoxycarbonyl)-9H-xanthene-2,3,6-tricarboxylic acid (CID 174656698) is 7-(trifluoromethoxycarbonyl)-9H-xanthene-2,3,6-tricarboxylic acid.
What is the SMILES notation for 7-(trifluoromethoxycarbonyl)-9H-xanthene-2,3,6-tricarboxylic acid?
The canonical SMILES for 7-(trifluoromethoxycarbonyl)-9H-xanthene-2,3,6-tricarboxylic acid is O=C(O)c1cc2c(cc1C(=O)O)Oc1cc(C(=O)O)c(C(=O)OC(F)(F)F)cc1C2.
What is the InChIKey of 7-(trifluoromethoxycarbonyl)-9H-xanthene-2,3,6-tricarboxylic acid?
The InChIKey is DZSSAHVIJFFKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F3O9/c19-18(20,21)30-17(28)11-3-7-1-6-2-8(14(22)23)9(15(24)25)4-12(6)29-13(7)5-10(11)16(26)27/h2-5H,1H2,(H,22,23)(H,24,25)(H,26,27).
What are the key properties of 7-(trifluoromethoxycarbonyl)-9H-xanthene-2,3,6-tricarboxylic acid?
7-(trifluoromethoxycarbonyl)-9H-xanthene-2,3,6-tricarboxylic acid has a molecular weight of 426.26 g/mol, XLogP of 3.15, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(trifluoromethoxycarbonyl)-9H-xanthene-2,3,6-tricarboxylic acid is sourced from PubChem (CID 174656698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).