4-cyclopentyl-3-(trifluoromethyl)benzoic acid;[4-cyclopentyl-3-(trifluoromethyl)phenyl]methanol;methyl 4-cyclopentyl-3-(trifluoromethyl)benzoate;methyl 3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate

C50H49F15O10S — CID 158179760

IUPAC4-cyclopentyl-3-(trifluoromethyl)benzoic acid;[4-cyclopentyl-3-(trifluoromethyl)phenyl]methanol;methyl 4-cyclopentyl-3-(trifluoromethyl)benzoate;methyl 3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1ccc(C2CCCC2)c(C(F)(F)F)c1.COC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c(C(F)(F)F)c1.O=C(O)c1ccc(C2CCCC2)c(C(F)(F)F)c1.OCc1ccc(C2CCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C14H15F3O2.C13H13F3O2.C13H15F3O.C10H6F6O5S/c1-19-13(18)10-6-7-11(9-4-2-3-5-9)12(8-10)14(15,16)17;14-13(15,16)11-7-9(12(17)18)5-6-10(11)8-3-1-2-4-8;14-13(15,16)12-7-9(8-17)5-6-11(12)10-3-1-2-4-10;1-20-8(17)5-2-3-7(6(4-5)9(11,12)13)21-22(18,19)10(14,15)16/h6-9H,2-5H2,1H3;5-8H,1-4H2,(H,17,18);5-7,10,17H,1-4,8H2;2-4H,1H3
InChIKeyFYLCLJFSIVFOGD-UHFFFAOYSA-N
MW1126.97 g/mol
LogP14.79
Rot. Bonds9

About 4-cyclopentyl-3-(trifluoromethyl)benzoic acid;[4-cyclopentyl-3-(trifluoromethyl)phenyl]methanol;methyl 4-cyclopentyl-3-(trifluoromethyl)benzoate;methyl 3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate

4-cyclopentyl-3-(trifluoromethyl)benzoic acid;[4-cyclopentyl-3-(trifluoromethyl)phenyl]methanol;methyl 4-cyclopentyl-3-(trifluoromethyl)benzoate;methyl 3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate (PubChem CID 158179760) has the molecular formula C50H49F15O10S and a molecular weight of 1126.97 g/mol. Its IUPAC name is 4-cyclopentyl-3-(trifluoromethyl)benzoic acid;[4-cyclopentyl-3-(trifluoromethyl)phenyl]methanol;methyl 4-cyclopentyl-3-(trifluoromethyl)benzoate;methyl 3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate.

Molecular Properties

Compound Name4-cyclopentyl-3-(trifluoromethyl)benzoic acid;[4-cyclopentyl-3-(trifluoromethyl)phenyl]methanol;methyl 4-cyclopentyl-3-(trifluoromethyl)benzoate;methyl 3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate
PubChem CID158179760
Molecular FormulaC50H49F15O10S
Molecular Weight1126.97 g/mol
Exact Mass1126.28
IUPAC Name4-cyclopentyl-3-(trifluoromethyl)benzoic acid;[4-cyclopentyl-3-(trifluoromethyl)phenyl]methanol;methyl 4-cyclopentyl-3-(trifluoromethyl)benzoate;methyl 3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1ccc(C2CCCC2)c(C(F)(F)F)c1.COC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c(C(F)(F)F)c1.O=C(O)c1ccc(C2CCCC2)c(C(F)(F)F)c1.OCc1ccc(C2CCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C14H15F3O2.C13H13F3O2.C13H15F3O.C10H6F6O5S/c1-19-13(18)10-6-7-11(9-4-2-3-5-9)12(8-10)14(15,16)17;14-13(15,16)11-7-9(12(17)18)5-6-10(11)8-3-1-2-4-8;14-13(15,16)12-7-9(8-17)5-6-11(12)10-3-1-2-4-10;1-20-8(17)5-2-3-7(6(4-5)9(11,12)13)21-22(18,19)10(14,15)16/h6-9H,2-5H2,1H3;5-8H,1-4H2,(H,17,18);5-7,10,17H,1-4,8H2;2-4H,1H3
InChIKeyFYLCLJFSIVFOGD-UHFFFAOYSA-N
XLogP14.79
TPSA153.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001126.97
LogP ≤ 514.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-cyclopentyl-3-(trifluoromethyl)benzoic acid;[4-cyclopentyl-3-(trifluoromethyl)phenyl]methanol;methyl 4-cyclopentyl-3-(trifluoromethyl)benzoate;methyl 3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 1-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalene-2-carboxylate
CID 10813815
Methyl 1-(trifluoromethylsulfonyloxy)benzo[g]phenanthrene-4-carboxylate
CID 10862986
5-[3,5-Bis[(3-fluoro-4-hydroxybenzoyl)oxymethyl]phenyl]-3-fluoro-4-hydroxy-2-methylbenzoic acid
CID 45376003
Ethyl 4-[1-[5-(4-hydroxyphenyl)-2-(trifluoromethylsulfonyloxy)phenyl]ethyl]benzoate
CID 89235181
methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-hydroxybenzoate;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(trifluoromethylsulfonyloxy)benzoate
CID 157098222
Methyl 3-(2,2-dimethylcyclopentyl)-4-hydroxybenzoate;methyl 3-(2,2-dimethylcyclopentyl)-4-(trifluoromethylsulfonyloxy)benzoate
CID 157098223
Methyl 4-propyl-3-(trifluoromethyl)benzoate;methyl 3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate
CID 157225419
Methyl 4-[3-(difluoromethoxy)phenyl]-3-(2,2-dimethylcyclopentyl)benzoate;methyl 3-(2,2-dimethylcyclopentyl)-4-(trifluoromethylsulfonyloxy)benzoate
CID 157697701
Methyl 4-(2-fluoro-5-methoxyphenyl)-3-(2-methylpropyl)benzoate;methyl 3-(2-methylpropyl)-4-(trifluoromethylsulfonyloxy)benzoate
CID 157953250
methyl 5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-hydroxybenzoate;methyl 5-[(1S)-2,2-dimethylcyclopentyl]-2-fluoro-4-hydroxybenzoate;methyl 5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(trifluoromethylperoxysulfanyloxy)benzoate;methyl 5-[(1S)-2,2-dimethylcyclopentyl]-2-fluoro-4-(trifluoromethylperoxysulfanyloxy)benzoate
CID 157953485
methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(trifluoromethylsulfonyloxy)benzoate
CID 158327583
Methyl 4-cyclopropyl-3-(trifluoromethyl)benzoate;methyl 3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate
CID 158344532

Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-3-(trifluoromethyl)benzoic acid;[4-cyclopentyl-3-(trifluoromethyl)phenyl]methanol;methyl 4-cyclopentyl-3-(trifluoromethyl)benzoate;methyl 3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate?
The IUPAC name of 4-cyclopentyl-3-(trifluoromethyl)benzoic acid;[4-cyclopentyl-3-(trifluoromethyl)phenyl]methanol;methyl 4-cyclopentyl-3-(trifluoromethyl)benzoate;methyl 3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate (CID 158179760) is 4-cyclopentyl-3-(trifluoromethyl)benzoic acid;[4-cyclopentyl-3-(trifluoromethyl)phenyl]methanol;methyl 4-cyclopentyl-3-(trifluoromethyl)benzoate;methyl 3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate.
What is the SMILES notation for 4-cyclopentyl-3-(trifluoromethyl)benzoic acid;[4-cyclopentyl-3-(trifluoromethyl)phenyl]methanol;methyl 4-cyclopentyl-3-(trifluoromethyl)benzoate;methyl 3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate?
The canonical SMILES for 4-cyclopentyl-3-(trifluoromethyl)benzoic acid;[4-cyclopentyl-3-(trifluoromethyl)phenyl]methanol;methyl 4-cyclopentyl-3-(trifluoromethyl)benzoate;methyl 3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate is COC(=O)c1ccc(C2CCCC2)c(C(F)(F)F)c1.COC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c(C(F)(F)F)c1.O=C(O)c1ccc(C2CCCC2)c(C(F)(F)F)c1.OCc1ccc(C2CCCC2)c(C(F)(F)F)c1.
What is the InChIKey of 4-cyclopentyl-3-(trifluoromethyl)benzoic acid;[4-cyclopentyl-3-(trifluoromethyl)phenyl]methanol;methyl 4-cyclopentyl-3-(trifluoromethyl)benzoate;methyl 3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate?
The InChIKey is FYLCLJFSIVFOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O2.C13H13F3O2.C13H15F3O.C10H6F6O5S/c1-19-13(18)10-6-7-11(9-4-2-3-5-9)12(8-10)14(15,16)17;14-13(15,16)11-7-9(12(17)18)5-6-10(11)8-3-1-2-4-8;14-13(15,16)12-7-9(8-17)5-6-11(12)10-3-1-2-4-10;1-20-8(17)5-2-3-7(6(4-5)9(11,12)13)21-22(18,19)10(14,15)16/h6-9H,2-5H2,1H3;5-8H,1-4H2,(H,17,18);5-7,10,17H,1-4,8H2;2-4H,1H3.
What are the key properties of 4-cyclopentyl-3-(trifluoromethyl)benzoic acid;[4-cyclopentyl-3-(trifluoromethyl)phenyl]methanol;methyl 4-cyclopentyl-3-(trifluoromethyl)benzoate;methyl 3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate?
4-cyclopentyl-3-(trifluoromethyl)benzoic acid;[4-cyclopentyl-3-(trifluoromethyl)phenyl]methanol;methyl 4-cyclopentyl-3-(trifluoromethyl)benzoate;methyl 3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate has a molecular weight of 1126.97 g/mol, XLogP of 14.79, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-3-(trifluoromethyl)benzoic acid;[4-cyclopentyl-3-(trifluoromethyl)phenyl]methanol;methyl 4-cyclopentyl-3-(trifluoromethyl)benzoate;methyl 3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate is sourced from PubChem (CID 158179760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).