methyl 4-(2,5-difluorophenyl)-3-(5,5-dimethylcyclopenten-1-yl)benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate

C37H37F5O7S — CID 159002404

IUPACmethyl 4-(2,5-difluorophenyl)-3-(5,5-dimethylcyclopenten-1-yl)benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1ccc(-c2cc(F)ccc2F)c(C2=CCCC2(C)C)c1.COC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c(C2=CCCC2(C)C)c1
InChIInChI=1S/C21H20F2O2.C16H17F3O5S/c1-21(2)10-4-5-18(21)16-11-13(20(24)25-3)6-8-15(16)17-12-14(22)7-9-19(17)23;1-15(2)8-4-5-12(15)11-9-10(14(20)23-3)6-7-13(11)24-25(21,22)16(17,18)19/h5-9,11-12H,4,10H2,1-3H3;5-7,9H,4,8H2,1-3H3
InChIKeyJRMNPNIGHTYBRV-UHFFFAOYSA-N
MW720.75 g/mol
LogP9.53
Rot. Bonds7

About methyl 4-(2,5-difluorophenyl)-3-(5,5-dimethylcyclopenten-1-yl)benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate

methyl 4-(2,5-difluorophenyl)-3-(5,5-dimethylcyclopenten-1-yl)benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate (PubChem CID 159002404) has the molecular formula C37H37F5O7S and a molecular weight of 720.75 g/mol. Its IUPAC name is methyl 4-(2,5-difluorophenyl)-3-(5,5-dimethylcyclopenten-1-yl)benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate.

Molecular Properties

Compound Namemethyl 4-(2,5-difluorophenyl)-3-(5,5-dimethylcyclopenten-1-yl)benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate
PubChem CID159002404
Molecular FormulaC37H37F5O7S
Molecular Weight720.75 g/mol
Exact Mass720.22
IUPAC Namemethyl 4-(2,5-difluorophenyl)-3-(5,5-dimethylcyclopenten-1-yl)benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1ccc(-c2cc(F)ccc2F)c(C2=CCCC2(C)C)c1.COC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c(C2=CCCC2(C)C)c1
InChIInChI=1S/C21H20F2O2.C16H17F3O5S/c1-21(2)10-4-5-18(21)16-11-13(20(24)25-3)6-8-15(16)17-12-14(22)7-9-19(17)23;1-15(2)8-4-5-12(15)11-9-10(14(20)23-3)6-7-13(11)24-25(21,22)16(17,18)19/h5-9,11-12H,4,10H2,1-3H3;5-7,9H,4,8H2,1-3H3
InChIKeyJRMNPNIGHTYBRV-UHFFFAOYSA-N
XLogP9.53
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.75
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Methyl 1-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalene-2-carboxylate
CID 10813815
Methyl 3-(5,5-dimethylcyclopent-1-enyl)-4-(trifluoromethylsulfonyloxy)benzoate
CID 57467618
Methyl 2-(5-acetyl-4-fluoro-2-methoxyphenyl)-5-(trifluoromethyl)benzoate
CID 156769869
Methyl 1-(trifluoromethylsulfonyloxy)benzo[g]phenanthrene-4-carboxylate
CID 10862986
Ethyl 3-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]benzoate
CID 134944481
Ethyl 3-(4-tert-butylphenyl)-5-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 101808858
Benzyl 6-[3-(1-adamantyl)-4-(trifluoromethylsulfonyloxy)phenyl]naphthalene-2-carboxylate
CID 10508118
Methyl 6-[3-(1-adamantyl)-4-(trifluoromethylsulfonyloxy)phenyl]naphthalene-2-carboxylate
CID 10745112
Methyl 1-(4-fluorophenyl)-6,6-dimethyl-8-oxo-3-(trifluoromethylsulfonyloxy)-5,7-dihydronaphthalene-2-carboxylate
CID 18509172
Methyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethylsulfonyloxy)phenyl]benzoate
CID 18768153
Benzyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]benzoate
CID 18768162
Ethyl 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-(trifluoromethylsulfonyloxy)phenyl]benzoate
CID 18768167

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,5-difluorophenyl)-3-(5,5-dimethylcyclopenten-1-yl)benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate?
The IUPAC name of methyl 4-(2,5-difluorophenyl)-3-(5,5-dimethylcyclopenten-1-yl)benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate (CID 159002404) is methyl 4-(2,5-difluorophenyl)-3-(5,5-dimethylcyclopenten-1-yl)benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate.
What is the SMILES notation for methyl 4-(2,5-difluorophenyl)-3-(5,5-dimethylcyclopenten-1-yl)benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate?
The canonical SMILES for methyl 4-(2,5-difluorophenyl)-3-(5,5-dimethylcyclopenten-1-yl)benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate is COC(=O)c1ccc(-c2cc(F)ccc2F)c(C2=CCCC2(C)C)c1.COC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c(C2=CCCC2(C)C)c1.
What is the InChIKey of methyl 4-(2,5-difluorophenyl)-3-(5,5-dimethylcyclopenten-1-yl)benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate?
The InChIKey is JRMNPNIGHTYBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2O2.C16H17F3O5S/c1-21(2)10-4-5-18(21)16-11-13(20(24)25-3)6-8-15(16)17-12-14(22)7-9-19(17)23;1-15(2)8-4-5-12(15)11-9-10(14(20)23-3)6-7-13(11)24-25(21,22)16(17,18)19/h5-9,11-12H,4,10H2,1-3H3;5-7,9H,4,8H2,1-3H3.
What are the key properties of methyl 4-(2,5-difluorophenyl)-3-(5,5-dimethylcyclopenten-1-yl)benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate?
methyl 4-(2,5-difluorophenyl)-3-(5,5-dimethylcyclopenten-1-yl)benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate has a molecular weight of 720.75 g/mol, XLogP of 9.53, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,5-difluorophenyl)-3-(5,5-dimethylcyclopenten-1-yl)benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate is sourced from PubChem (CID 159002404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).