methyl 3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoate

C12H7F7O4 — CID 91742361

IUPACmethyl 3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoate
SMILESCOC(=O)c1cccc(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C12H7F7O4/c1-22-8(20)6-3-2-4-7(5-6)23-9(21)10(13,14)11(15,16)12(17,18)19/h2-5H,1H3
InChIKeyLCJHNYQPDKTTJI-UHFFFAOYSA-N
MW348.17 g/mol
LogP3.21
Rot. Bonds4

About methyl 3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoate

methyl 3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoate (PubChem CID 91742361) has the molecular formula C12H7F7O4 and a molecular weight of 348.17 g/mol. Its IUPAC name is methyl 3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoate.

Molecular Properties

Compound Namemethyl 3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoate
PubChem CID91742361
Molecular FormulaC12H7F7O4
Molecular Weight348.17 g/mol
Exact Mass348.02
IUPAC Namemethyl 3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoate
SMILESCOC(=O)c1cccc(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C12H7F7O4/c1-22-8(20)6-3-2-4-7(5-6)23-9(21)10(13,14)11(15,16)12(17,18)19/h2-5H,1H3
InChIKeyLCJHNYQPDKTTJI-UHFFFAOYSA-N
XLogP3.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.17
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Phenoxybenzoic acid
CID 19539
Triflusal
CID 9458
Phenyl benzoate
CID 7169
3-Methoxybenzoic Acid
CID 11461
Methyl acetylsalicylic acid
CID 68484
4-Fluoro-3-phenoxybenzoic acid
CID 157032
p-Cresol benzoate
CID 11962
Acetylsalicylate
CID 3434975
3-Methoxyacetophenone
CID 11460
Ethanone, 1-(3-phenoxyphenyl)-
CID 36249
3-Ethoxybenzoic acid
CID 12126
3-Propoxybenzoic acid
CID 586799

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoate?
The IUPAC name of methyl 3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoate (CID 91742361) is methyl 3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoate.
What is the SMILES notation for methyl 3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoate?
The canonical SMILES for methyl 3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoate is COC(=O)c1cccc(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of methyl 3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoate?
The InChIKey is LCJHNYQPDKTTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F7O4/c1-22-8(20)6-3-2-4-7(5-6)23-9(21)10(13,14)11(15,16)12(17,18)19/h2-5H,1H3.
What are the key properties of methyl 3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoate?
methyl 3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoate has a molecular weight of 348.17 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoate is sourced from PubChem (CID 91742361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).