3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoic acid

C11H5F7O4 — CID 91710968

IUPAC3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoic acid
SMILESO=C(O)c1cccc(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C11H5F7O4/c12-9(13,10(14,15)11(16,17)18)8(21)22-6-3-1-2-5(4-6)7(19)20/h1-4H,(H,19,20)
InChIKeyQUDWSOPBFCWKGP-UHFFFAOYSA-N
MW334.14 g/mol
LogP3.12
Rot. Bonds4

About 3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoic acid

3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoic acid (PubChem CID 91710968) has the molecular formula C11H5F7O4 and a molecular weight of 334.14 g/mol. Its IUPAC name is 3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoic acid.

Molecular Properties

Compound Name3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoic acid
PubChem CID91710968
Molecular FormulaC11H5F7O4
Molecular Weight334.14 g/mol
Exact Mass334.01
IUPAC Name3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoic acid
SMILESO=C(O)c1cccc(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C11H5F7O4/c12-9(13,10(14,15)11(16,17)18)8(21)22-6-3-1-2-5(4-6)7(19)20/h1-4H,(H,19,20)
InChIKeyQUDWSOPBFCWKGP-UHFFFAOYSA-N
XLogP3.12
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.14
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
3-Methoxybenzoic Acid
CID 11461
4-Fluoro-3-phenoxybenzoic acid
CID 157032
Wzb117
CID 46830365
3-Ethoxybenzoic acid
CID 12126
4-(Trifluoromethoxy)benzoic acid
CID 67613
p-Hydroxyphenyl benzoate
CID 75549
3-Propoxybenzoic acid
CID 586799
3,5-Diacetoxybenzoic Acid
CID 539869
Cresentyl
CID 69193
4-Methyl-m-anisic acid
CID 81579

Frequently Asked Questions

What is the IUPAC name of 3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoic acid?
The IUPAC name of 3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoic acid (CID 91710968) is 3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoic acid.
What is the SMILES notation for 3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoic acid?
The canonical SMILES for 3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoic acid is O=C(O)c1cccc(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoic acid?
The InChIKey is QUDWSOPBFCWKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F7O4/c12-9(13,10(14,15)11(16,17)18)8(21)22-6-3-1-2-5(4-6)7(19)20/h1-4H,(H,19,20).
What are the key properties of 3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoic acid?
3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoic acid has a molecular weight of 334.14 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoic acid is sourced from PubChem (CID 91710968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).