4-cyclopentyl-2-fluorobenzoic acid;methyl 4-cyclopentyl-2-fluorobenzoate;methyl 2-fluoro-4-(trifluoromethylsulfonyloxy)benzoate

C34H34F6O9S — CID 159029321

IUPAC4-cyclopentyl-2-fluorobenzoic acid;methyl 4-cyclopentyl-2-fluorobenzoate;methyl 2-fluoro-4-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1ccc(C2CCCC2)cc1F.COC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1F.O=C(O)c1ccc(C2CCCC2)cc1F
InChIInChI=1S/C13H15FO2.C12H13FO2.C9H6F4O5S/c1-16-13(15)11-7-6-10(8-12(11)14)9-4-2-3-5-9;13-11-7-9(8-3-1-2-4-8)5-6-10(11)12(14)15;1-17-8(14)6-3-2-5(4-7(6)10)18-19(15,16)9(11,12)13/h6-9H,2-5H2,1H3;5-8H,1-4H2,(H,14,15);2-4H,1H3
InChIKeyJURGLNLMYKDDQQ-UHFFFAOYSA-N
MW732.69 g/mol
LogP8.29
Rot. Bonds7

About 4-cyclopentyl-2-fluorobenzoic acid;methyl 4-cyclopentyl-2-fluorobenzoate;methyl 2-fluoro-4-(trifluoromethylsulfonyloxy)benzoate

4-cyclopentyl-2-fluorobenzoic acid;methyl 4-cyclopentyl-2-fluorobenzoate;methyl 2-fluoro-4-(trifluoromethylsulfonyloxy)benzoate (PubChem CID 159029321) has the molecular formula C34H34F6O9S and a molecular weight of 732.69 g/mol. Its IUPAC name is 4-cyclopentyl-2-fluorobenzoic acid;methyl 4-cyclopentyl-2-fluorobenzoate;methyl 2-fluoro-4-(trifluoromethylsulfonyloxy)benzoate.

Molecular Properties

Compound Name4-cyclopentyl-2-fluorobenzoic acid;methyl 4-cyclopentyl-2-fluorobenzoate;methyl 2-fluoro-4-(trifluoromethylsulfonyloxy)benzoate
PubChem CID159029321
Molecular FormulaC34H34F6O9S
Molecular Weight732.69 g/mol
Exact Mass732.18
IUPAC Name4-cyclopentyl-2-fluorobenzoic acid;methyl 4-cyclopentyl-2-fluorobenzoate;methyl 2-fluoro-4-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1ccc(C2CCCC2)cc1F.COC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1F.O=C(O)c1ccc(C2CCCC2)cc1F
InChIInChI=1S/C13H15FO2.C12H13FO2.C9H6F4O5S/c1-16-13(15)11-7-6-10(8-12(11)14)9-4-2-3-5-9;13-11-7-9(8-3-1-2-4-8)5-6-10(11)12(14)15;1-17-8(14)6-3-2-5(4-7(6)10)18-19(15,16)9(11,12)13/h6-9H,2-5H2,1H3;5-8H,1-4H2,(H,14,15);2-4H,1H3
InChIKeyJURGLNLMYKDDQQ-UHFFFAOYSA-N
XLogP8.29
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.69
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

1-(5-ethoxy-2,2,3,3,4,4-hexafluoropentoxy)-4-phenylbenzene;4-[(4S)-4-methylhexoxy]benzoic acid
CID 22852152
methyl 4-[(1R,2S)-2-[4-(trifluoromethylsulfonyloxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate
CID 58095600
3-[4-[(4-Butan-2-ylbenzoyl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 58364136
3-[4-[(4-Butan-2-ylbenzoyl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 58364137
[4-[4-(2,3-Difluoro-4-hydroxyphenyl)-3-fluorophenyl]cyclohex-3-en-1-yl] 2,3-difluoro-4-hydroxybenzoate
CID 68171553
[4-[4-(2,3-Difluoro-4-hydroxyphenyl)-3-fluorophenyl]cyclohexyl] 2,3-difluoro-4-hydroxybenzoate
CID 68171653
[4-[4-(2,3-Difluoro-4-hydroxyphenyl)-2-fluorophenyl]cyclohexyl] 2,3-difluoro-4-hydroxybenzoate
CID 68171654
[4-[4-(2,3-Difluoro-4-hydroxyphenyl)-2-fluorophenyl]cyclohex-3-en-1-yl] 2,3-difluoro-4-hydroxybenzoate
CID 68171806
[4-[2,3-Difluoro-4-[4-(1-hydroxybutyl)cyclohexyl]phenyl]cyclohexyl] 2,3-difluoro-4-hydroxybenzoate
CID 68389204
[4-[2,3-Difluoro-4-[4-(1-hydroxybutyl)cyclohexyl]phenyl]cyclohexyl] 2-fluoro-4-hydroxybenzoate
CID 68389387
[4-[2,3-Difluoro-4-[4-(1-hydroxybutyl)phenyl]phenyl]cyclohexyl] 2,3-difluoro-4-hydroxybenzoate
CID 68389539
[4-[2,3-Difluoro-4-[4-(1-hydroxybutyl)phenyl]phenyl]cyclohexyl] 3-fluoro-4-hydroxybenzoate
CID 68389761

Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-2-fluorobenzoic acid;methyl 4-cyclopentyl-2-fluorobenzoate;methyl 2-fluoro-4-(trifluoromethylsulfonyloxy)benzoate?
The IUPAC name of 4-cyclopentyl-2-fluorobenzoic acid;methyl 4-cyclopentyl-2-fluorobenzoate;methyl 2-fluoro-4-(trifluoromethylsulfonyloxy)benzoate (CID 159029321) is 4-cyclopentyl-2-fluorobenzoic acid;methyl 4-cyclopentyl-2-fluorobenzoate;methyl 2-fluoro-4-(trifluoromethylsulfonyloxy)benzoate.
What is the SMILES notation for 4-cyclopentyl-2-fluorobenzoic acid;methyl 4-cyclopentyl-2-fluorobenzoate;methyl 2-fluoro-4-(trifluoromethylsulfonyloxy)benzoate?
The canonical SMILES for 4-cyclopentyl-2-fluorobenzoic acid;methyl 4-cyclopentyl-2-fluorobenzoate;methyl 2-fluoro-4-(trifluoromethylsulfonyloxy)benzoate is COC(=O)c1ccc(C2CCCC2)cc1F.COC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1F.O=C(O)c1ccc(C2CCCC2)cc1F.
What is the InChIKey of 4-cyclopentyl-2-fluorobenzoic acid;methyl 4-cyclopentyl-2-fluorobenzoate;methyl 2-fluoro-4-(trifluoromethylsulfonyloxy)benzoate?
The InChIKey is JURGLNLMYKDDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO2.C12H13FO2.C9H6F4O5S/c1-16-13(15)11-7-6-10(8-12(11)14)9-4-2-3-5-9;13-11-7-9(8-3-1-2-4-8)5-6-10(11)12(14)15;1-17-8(14)6-3-2-5(4-7(6)10)18-19(15,16)9(11,12)13/h6-9H,2-5H2,1H3;5-8H,1-4H2,(H,14,15);2-4H,1H3.
What are the key properties of 4-cyclopentyl-2-fluorobenzoic acid;methyl 4-cyclopentyl-2-fluorobenzoate;methyl 2-fluoro-4-(trifluoromethylsulfonyloxy)benzoate?
4-cyclopentyl-2-fluorobenzoic acid;methyl 4-cyclopentyl-2-fluorobenzoate;methyl 2-fluoro-4-(trifluoromethylsulfonyloxy)benzoate has a molecular weight of 732.69 g/mol, XLogP of 8.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-2-fluorobenzoic acid;methyl 4-cyclopentyl-2-fluorobenzoate;methyl 2-fluoro-4-(trifluoromethylsulfonyloxy)benzoate is sourced from PubChem (CID 159029321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).