methyl 3-fluoro-4,5-dihydroxybenzoate

C8H7FO4 — CID 89407915

IUPACmethyl 3-fluoro-4,5-dihydroxybenzoate
SMILESCOC(=O)c1cc(O)c(O)c(F)c1
InChIInChI=1S/C8H7FO4/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,10-11H,1H3
InChIKeyWSVCAHMJHGERKT-UHFFFAOYSA-N
MW186.14 g/mol
LogP1.02
Rot. Bonds1

About methyl 3-fluoro-4,5-dihydroxybenzoate

methyl 3-fluoro-4,5-dihydroxybenzoate (PubChem CID 89407915) has the molecular formula C8H7FO4 and a molecular weight of 186.14 g/mol. Its IUPAC name is methyl 3-fluoro-4,5-dihydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-4,5-dihydroxybenzoate
PubChem CID89407915
Molecular FormulaC8H7FO4
Molecular Weight186.14 g/mol
Exact Mass186.03
IUPAC Namemethyl 3-fluoro-4,5-dihydroxybenzoate
SMILESCOC(=O)c1cc(O)c(O)c(F)c1
InChIInChI=1S/C8H7FO4/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,10-11H,1H3
InChIKeyWSVCAHMJHGERKT-UHFFFAOYSA-N
XLogP1.02
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.14
LogP ≤ 51.02
H-Bond Donors ≤ 52
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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Related Compounds

methyl 3-fluoro-5-hydroxy-4-methylbenzoate
CID 55265589
methyl 3,5-difluoro-4-methylbenzoate
CID 91655032
methyl 3,4-dihydroxy-5-(methylamino)benzoate
CID 130016117
dimethyl 2,6-dihydroxybenzene-1,4-dicarboxylate
CID 11790883
methyl 3-formyl-4,5-dihydroxybenzoate
CID 163300874
methyl 3,5-difluorobenzoate
CID 2775360
2,2-dimethylpropane;ethane;methyl 3-fluoro-4-hydroxybenzoate
CID 144796029
methyl 4-hydroxybenzoate;3,4,5-trihydroxybenzoic acid
CID 166790822
methyl 3,4,5-trihydroxybenzoate;pentane-1,2,3,4,5-pentol
CID 126649487
2-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)-2-oxoacetic acid
CID 117356880
ethane;2-(3-fluoro-4,5-dihydroxyphenyl)-N-methyl-2-oxoacetamide
CID 144617753
methyl 4-(difluoromethoxy)-3,5-difluorobenzoate
CID 134648316

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-4,5-dihydroxybenzoate?
The IUPAC name of methyl 3-fluoro-4,5-dihydroxybenzoate (CID 89407915) is methyl 3-fluoro-4,5-dihydroxybenzoate.
What is the SMILES notation for methyl 3-fluoro-4,5-dihydroxybenzoate?
The canonical SMILES for methyl 3-fluoro-4,5-dihydroxybenzoate is COC(=O)c1cc(O)c(O)c(F)c1.
What is the InChIKey of methyl 3-fluoro-4,5-dihydroxybenzoate?
The InChIKey is WSVCAHMJHGERKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FO4/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,10-11H,1H3.
What are the key properties of methyl 3-fluoro-4,5-dihydroxybenzoate?
methyl 3-fluoro-4,5-dihydroxybenzoate has a molecular weight of 186.14 g/mol, XLogP of 1.02, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4,5-dihydroxybenzoate is sourced from PubChem (CID 89407915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).