carbonochloridoyloxymethyl 4-fluorobenzoate

C9H6ClFO4 — CID 86098984

IUPACcarbonochloridoyloxymethyl 4-fluorobenzoate
SMILESO=C(Cl)OCOC(=O)c1ccc(F)cc1
InChIInChI=1S/C9H6ClFO4/c10-9(13)15-5-14-8(12)6-1-3-7(11)4-2-6/h1-4H,5H2
InChIKeyUNHJYFNCJZKGTB-UHFFFAOYSA-N
MW232.59 g/mol
LogP2.32
Rot. Bonds3

About carbonochloridoyloxymethyl 4-fluorobenzoate

carbonochloridoyloxymethyl 4-fluorobenzoate (PubChem CID 86098984) has the molecular formula C9H6ClFO4 and a molecular weight of 232.59 g/mol. Its IUPAC name is carbonochloridoyloxymethyl 4-fluorobenzoate.

Molecular Properties

Compound Namecarbonochloridoyloxymethyl 4-fluorobenzoate
PubChem CID86098984
Molecular FormulaC9H6ClFO4
Molecular Weight232.59 g/mol
Exact Mass231.99
IUPAC Namecarbonochloridoyloxymethyl 4-fluorobenzoate
SMILESO=C(Cl)OCOC(=O)c1ccc(F)cc1
InChIInChI=1S/C9H6ClFO4/c10-9(13)15-5-14-8(12)6-1-3-7(11)4-2-6/h1-4H,5H2
InChIKeyUNHJYFNCJZKGTB-UHFFFAOYSA-N
XLogP2.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.59
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
[3-(4-fluorobenzoyl)oxy-2-hydroxypropyl] 4-fluorobenzoate
CID 19753341
2-[2-(4-fluorobenzoyl)oxyethyldisulfanyl]ethyl 4-fluorobenzoate
CID 101240856
(2-fluoro-2-methylpropyl) 4-fluorobenzoate
CID 146162315
[4-[(4-fluorobenzoyl)oxymethyl]cyclohexyl]methyl 4-fluorobenzoate
CID 59172643
fluoro 4-fluorobenzoate
CID 145480473
[2-(dimethylamino)-2-oxoethyl] 4-fluorobenzoate
CID 2115637
ethyl 4-[(4-fluorophenyl)methyl]benzoate
CID 71541120
2-methylsulfanylethyl 4-fluorobenzoate
CID 78790536
4-O-[2-(4-fluorophenyl)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239651
[2-(carbamoylamino)-2-oxoethyl] 4-fluorobenzoate
CID 2627221
[(2R)-2-fluorobut-3-enyl] 4-fluorobenzoate
CID 134969528

Frequently Asked Questions

What is the IUPAC name of carbonochloridoyloxymethyl 4-fluorobenzoate?
The IUPAC name of carbonochloridoyloxymethyl 4-fluorobenzoate (CID 86098984) is carbonochloridoyloxymethyl 4-fluorobenzoate.
What is the SMILES notation for carbonochloridoyloxymethyl 4-fluorobenzoate?
The canonical SMILES for carbonochloridoyloxymethyl 4-fluorobenzoate is O=C(Cl)OCOC(=O)c1ccc(F)cc1.
What is the InChIKey of carbonochloridoyloxymethyl 4-fluorobenzoate?
The InChIKey is UNHJYFNCJZKGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClFO4/c10-9(13)15-5-14-8(12)6-1-3-7(11)4-2-6/h1-4H,5H2.
What are the key properties of carbonochloridoyloxymethyl 4-fluorobenzoate?
carbonochloridoyloxymethyl 4-fluorobenzoate has a molecular weight of 232.59 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbonochloridoyloxymethyl 4-fluorobenzoate is sourced from PubChem (CID 86098984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).