acetyl 5-fluoro-2-hydroxybenzoate

C9H7FO4 — CID 174322900

IUPACacetyl 5-fluoro-2-hydroxybenzoate
SMILESCC(=O)OC(=O)c1cc(F)ccc1O
InChIInChI=1S/C9H7FO4/c1-5(11)14-9(13)7-4-6(10)2-3-8(7)12/h2-4,12H,1H3
InChIKeyQYSSSEYJWFTERQ-UHFFFAOYSA-N
MW198.15 g/mol
LogP1.23
Rot. Bonds1

About acetyl 5-fluoro-2-hydroxybenzoate

acetyl 5-fluoro-2-hydroxybenzoate (PubChem CID 174322900) has the molecular formula C9H7FO4 and a molecular weight of 198.15 g/mol. Its IUPAC name is acetyl 5-fluoro-2-hydroxybenzoate.

Molecular Properties

Compound Nameacetyl 5-fluoro-2-hydroxybenzoate
PubChem CID174322900
Molecular FormulaC9H7FO4
Molecular Weight198.15 g/mol
Exact Mass198.03
IUPAC Nameacetyl 5-fluoro-2-hydroxybenzoate
SMILESCC(=O)OC(=O)c1cc(F)ccc1O
InChIInChI=1S/C9H7FO4/c1-5(11)14-9(13)7-4-6(10)2-3-8(7)12/h2-4,12H,1H3
InChIKeyQYSSSEYJWFTERQ-UHFFFAOYSA-N
XLogP1.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.15
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

strontium;acetyl 2-hydroxybenzoate;hydride
CID 172999846
calcium;acetyl 2-hydroxybenzoate;hydride
CID 173063515
cyclopropyl-(5-fluoro-2-hydroxyphenyl)methanone
CID 62379019
4-fluoro-2-(N-hydroxy-C-methylcarbonimidoyl)phenol
CID 137191057
methyl (E)-4-(5-fluoro-2-hydroxyphenyl)-4-oxobut-2-enoate
CID 82551461
(5-fluoro-2-hydroxyphenyl)-(4-methoxyphenyl)methanone
CID 10354543
N-ethyl-5-fluoro-2-hydroxybenzamide
CID 79531934
1-(5-fluoro-2-hydroxyphenyl)-2-(methylamino)ethanone
CID 82601575
(5-fluoro-2-hydroxyphenyl)-pyrimidin-2-ylmethanone
CID 105471940
methyl 2-[(5-fluoro-2-hydroxybenzoyl)-methylamino]acetate
CID 115298884
5-fluoro-2-hydroxy-N-(3-oxopentan-2-yl)benzamide
CID 115298768
5-fluoro-2-hydroxy-N-(1-methylcyclopropyl)benzamide
CID 115883770

Frequently Asked Questions

What is the IUPAC name of acetyl 5-fluoro-2-hydroxybenzoate?
The IUPAC name of acetyl 5-fluoro-2-hydroxybenzoate (CID 174322900) is acetyl 5-fluoro-2-hydroxybenzoate.
What is the SMILES notation for acetyl 5-fluoro-2-hydroxybenzoate?
The canonical SMILES for acetyl 5-fluoro-2-hydroxybenzoate is CC(=O)OC(=O)c1cc(F)ccc1O.
What is the InChIKey of acetyl 5-fluoro-2-hydroxybenzoate?
The InChIKey is QYSSSEYJWFTERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FO4/c1-5(11)14-9(13)7-4-6(10)2-3-8(7)12/h2-4,12H,1H3.
What are the key properties of acetyl 5-fluoro-2-hydroxybenzoate?
acetyl 5-fluoro-2-hydroxybenzoate has a molecular weight of 198.15 g/mol, XLogP of 1.23, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 5-fluoro-2-hydroxybenzoate is sourced from PubChem (CID 174322900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).