3-(3-fluoro-5-formyl-4-hydroxyphenyl)-2,3-dihydroxypropanoic acid

C10H9FO6 — CID 170824229

IUPAC3-(3-fluoro-5-formyl-4-hydroxyphenyl)-2,3-dihydroxypropanoic acid
SMILESO=Cc1cc(C(O)C(O)C(=O)O)cc(F)c1O
InChIInChI=1S/C10H9FO6/c11-6-2-4(1-5(3-12)7(6)13)8(14)9(15)10(16)17/h1-3,8-9,13-15H,(H,16,17)
InChIKeyWPEDINGVDMQINZ-UHFFFAOYSA-N
MW244.17 g/mol
LogP-0.18
Rot. Bonds4

About 3-(3-fluoro-5-formyl-4-hydroxyphenyl)-2,3-dihydroxypropanoic acid

3-(3-fluoro-5-formyl-4-hydroxyphenyl)-2,3-dihydroxypropanoic acid (PubChem CID 170824229) has the molecular formula C10H9FO6 and a molecular weight of 244.17 g/mol. Its IUPAC name is 3-(3-fluoro-5-formyl-4-hydroxyphenyl)-2,3-dihydroxypropanoic acid.

Molecular Properties

Compound Name3-(3-fluoro-5-formyl-4-hydroxyphenyl)-2,3-dihydroxypropanoic acid
PubChem CID170824229
Molecular FormulaC10H9FO6
Molecular Weight244.17 g/mol
Exact Mass244.04
IUPAC Name3-(3-fluoro-5-formyl-4-hydroxyphenyl)-2,3-dihydroxypropanoic acid
SMILESO=Cc1cc(C(O)C(O)C(=O)O)cc(F)c1O
InChIInChI=1S/C10H9FO6/c11-6-2-4(1-5(3-12)7(6)13)8(14)9(15)10(16)17/h1-3,8-9,13-15H,(H,16,17)
InChIKeyWPEDINGVDMQINZ-UHFFFAOYSA-N
XLogP-0.18
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.17
LogP ≤ 5-0.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-5-formyl-4-hydroxyphenyl)-2,3-dihydroxypropanoic acid?
The IUPAC name of 3-(3-fluoro-5-formyl-4-hydroxyphenyl)-2,3-dihydroxypropanoic acid (CID 170824229) is 3-(3-fluoro-5-formyl-4-hydroxyphenyl)-2,3-dihydroxypropanoic acid.
What is the SMILES notation for 3-(3-fluoro-5-formyl-4-hydroxyphenyl)-2,3-dihydroxypropanoic acid?
The canonical SMILES for 3-(3-fluoro-5-formyl-4-hydroxyphenyl)-2,3-dihydroxypropanoic acid is O=Cc1cc(C(O)C(O)C(=O)O)cc(F)c1O.
What is the InChIKey of 3-(3-fluoro-5-formyl-4-hydroxyphenyl)-2,3-dihydroxypropanoic acid?
The InChIKey is WPEDINGVDMQINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FO6/c11-6-2-4(1-5(3-12)7(6)13)8(14)9(15)10(16)17/h1-3,8-9,13-15H,(H,16,17).
What are the key properties of 3-(3-fluoro-5-formyl-4-hydroxyphenyl)-2,3-dihydroxypropanoic acid?
3-(3-fluoro-5-formyl-4-hydroxyphenyl)-2,3-dihydroxypropanoic acid has a molecular weight of 244.17 g/mol, XLogP of -0.18, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-5-formyl-4-hydroxyphenyl)-2,3-dihydroxypropanoic acid is sourced from PubChem (CID 170824229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).