2,6-difluoro-3,4,5-trihydroxybenzoic acid

C7H4F2O5 — CID 45092987

IUPAC2,6-difluoro-3,4,5-trihydroxybenzoic acid
SMILESO=C(O)c1c(F)c(O)c(O)c(O)c1F
InChIInChI=1S/C7H4F2O5/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h10-12H,(H,13,14)
InChIKeyUDKMHUPRULROAS-UHFFFAOYSA-N
MW206.10 g/mol
LogP0.78
Rot. Bonds1

About 2,6-difluoro-3,4,5-trihydroxybenzoic acid

2,6-difluoro-3,4,5-trihydroxybenzoic acid (PubChem CID 45092987) has the molecular formula C7H4F2O5 and a molecular weight of 206.10 g/mol. Its IUPAC name is 2,6-difluoro-3,4,5-trihydroxybenzoic acid.

Molecular Properties

Compound Name2,6-difluoro-3,4,5-trihydroxybenzoic acid
PubChem CID45092987
Molecular FormulaC7H4F2O5
Molecular Weight206.10 g/mol
Exact Mass206.00
IUPAC Name2,6-difluoro-3,4,5-trihydroxybenzoic acid
SMILESO=C(O)c1c(F)c(O)c(O)c(O)c1F
InChIInChI=1S/C7H4F2O5/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h10-12H,(H,13,14)
InChIKeyUDKMHUPRULROAS-UHFFFAOYSA-N
XLogP0.78
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.10
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3,4,5-trihydroxybenzoic acid?
The IUPAC name of 2,6-difluoro-3,4,5-trihydroxybenzoic acid (CID 45092987) is 2,6-difluoro-3,4,5-trihydroxybenzoic acid.
What is the SMILES notation for 2,6-difluoro-3,4,5-trihydroxybenzoic acid?
The canonical SMILES for 2,6-difluoro-3,4,5-trihydroxybenzoic acid is O=C(O)c1c(F)c(O)c(O)c(O)c1F.
What is the InChIKey of 2,6-difluoro-3,4,5-trihydroxybenzoic acid?
The InChIKey is UDKMHUPRULROAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F2O5/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h10-12H,(H,13,14).
What are the key properties of 2,6-difluoro-3,4,5-trihydroxybenzoic acid?
2,6-difluoro-3,4,5-trihydroxybenzoic acid has a molecular weight of 206.10 g/mol, XLogP of 0.78, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3,4,5-trihydroxybenzoic acid is sourced from PubChem (CID 45092987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).