2-acetyloxy-4-fluorobenzoic acid

C9H7FO4 — CID 15902067

IUPAC2-acetyloxy-4-fluorobenzoic acid
SMILESCC(=O)Oc1cc(F)ccc1C(=O)O
InChIInChI=1S/C9H7FO4/c1-5(11)14-8-4-6(10)2-3-7(8)9(12)13/h2-4H,1H3,(H,12,13)
InChIKeySZRURFBLYYTXDN-UHFFFAOYSA-N
MW198.15 g/mol
LogP1.45
Rot. Bonds2

About 2-acetyloxy-4-fluorobenzoic acid

2-acetyloxy-4-fluorobenzoic acid (PubChem CID 15902067) has the molecular formula C9H7FO4 and a molecular weight of 198.15 g/mol. Its IUPAC name is 2-acetyloxy-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-acetyloxy-4-fluorobenzoic acid
PubChem CID15902067
Molecular FormulaC9H7FO4
Molecular Weight198.15 g/mol
Exact Mass198.03
IUPAC Name2-acetyloxy-4-fluorobenzoic acid
SMILESCC(=O)Oc1cc(F)ccc1C(=O)O
InChIInChI=1S/C9H7FO4/c1-5(11)14-8-4-6(10)2-3-7(8)9(12)13/h2-4H,1H3,(H,12,13)
InChIKeySZRURFBLYYTXDN-UHFFFAOYSA-N
XLogP1.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.15
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-acetyloxy-4-(4-acetyloxy-3-carboxyphenyl)benzoic acid
CID 122608425
4-fluoro-2-(fluoromethoxy)benzoic acid
CID 175294892
2-acetyloxy-5-(2,4-difluorophenyl)benzoic acid
CID 10447030
potassium;2-acetyloxybenzoic acid;chloride
CID 161210106
2-acetyloxybenzoic acid;ethene
CID 67877309
2-acetyl-5-fluorobenzoic acid
CID 117279010
2-(2-acetyloxybenzoyl)oxy-4-aminobenzoic acid
CID 22723938
2-[2-(2-acetyloxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 67421543
4-fluoro-2-(3-methylphenoxy)benzoic acid
CID 22408591
2-acetyloxybenzoic acid;azane;ethanol;hydrate
CID 174981083
2-acetyloxybenzoic acid;(E)-but-2-enedioic acid
CID 135328306
4-fluoro-2-methoxybenzoic acid;4-fluoro-2-methoxy-6-methylsulfanylbenzoic acid
CID 159885282

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-4-fluorobenzoic acid?
The IUPAC name of 2-acetyloxy-4-fluorobenzoic acid (CID 15902067) is 2-acetyloxy-4-fluorobenzoic acid.
What is the SMILES notation for 2-acetyloxy-4-fluorobenzoic acid?
The canonical SMILES for 2-acetyloxy-4-fluorobenzoic acid is CC(=O)Oc1cc(F)ccc1C(=O)O.
What is the InChIKey of 2-acetyloxy-4-fluorobenzoic acid?
The InChIKey is SZRURFBLYYTXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FO4/c1-5(11)14-8-4-6(10)2-3-7(8)9(12)13/h2-4H,1H3,(H,12,13).
What are the key properties of 2-acetyloxy-4-fluorobenzoic acid?
2-acetyloxy-4-fluorobenzoic acid has a molecular weight of 198.15 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-4-fluorobenzoic acid is sourced from PubChem (CID 15902067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).