3-(2,2,3,3,3-pentafluoropropanoyloxy)benzoic acid

C10H5F5O4 — CID 91710799

IUPAC3-(2,2,3,3,3-pentafluoropropanoyloxy)benzoic acid
SMILESO=C(O)c1cccc(OC(=O)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C10H5F5O4/c11-9(12,10(13,14)15)8(18)19-6-3-1-2-5(4-6)7(16)17/h1-4H,(H,16,17)
InChIKeyYMSPVHHCPYGTAH-UHFFFAOYSA-N
MW284.14 g/mol
LogP2.49
Rot. Bonds3

About 3-(2,2,3,3,3-pentafluoropropanoyloxy)benzoic acid

3-(2,2,3,3,3-pentafluoropropanoyloxy)benzoic acid (PubChem CID 91710799) has the molecular formula C10H5F5O4 and a molecular weight of 284.14 g/mol. Its IUPAC name is 3-(2,2,3,3,3-pentafluoropropanoyloxy)benzoic acid.

Molecular Properties

Compound Name3-(2,2,3,3,3-pentafluoropropanoyloxy)benzoic acid
PubChem CID91710799
Molecular FormulaC10H5F5O4
Molecular Weight284.14 g/mol
Exact Mass284.01
IUPAC Name3-(2,2,3,3,3-pentafluoropropanoyloxy)benzoic acid
SMILESO=C(O)c1cccc(OC(=O)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C10H5F5O4/c11-9(12,10(13,14)15)8(18)19-6-3-1-2-5(4-6)7(16)17/h1-4H,(H,16,17)
InChIKeyYMSPVHHCPYGTAH-UHFFFAOYSA-N
XLogP2.49
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.14
LogP ≤ 52.49
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-(2,2,3,3,3-pentafluoropropanoyloxy)benzoic acid?
The IUPAC name of 3-(2,2,3,3,3-pentafluoropropanoyloxy)benzoic acid (CID 91710799) is 3-(2,2,3,3,3-pentafluoropropanoyloxy)benzoic acid.
What is the SMILES notation for 3-(2,2,3,3,3-pentafluoropropanoyloxy)benzoic acid?
The canonical SMILES for 3-(2,2,3,3,3-pentafluoropropanoyloxy)benzoic acid is O=C(O)c1cccc(OC(=O)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 3-(2,2,3,3,3-pentafluoropropanoyloxy)benzoic acid?
The InChIKey is YMSPVHHCPYGTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F5O4/c11-9(12,10(13,14)15)8(18)19-6-3-1-2-5(4-6)7(16)17/h1-4H,(H,16,17).
What are the key properties of 3-(2,2,3,3,3-pentafluoropropanoyloxy)benzoic acid?
3-(2,2,3,3,3-pentafluoropropanoyloxy)benzoic acid has a molecular weight of 284.14 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,3,3,3-pentafluoropropanoyloxy)benzoic acid is sourced from PubChem (CID 91710799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).