[2-fluoro-5-(trifluoromethyl)phenyl]boronic acid;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-[2-fluoro-5-(trifluoromethyl)phenyl]benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-methylsulfonyloxybenzoate

C45H45BF8O9S — CID 159241375

IUPAC[2-fluoro-5-(trifluoromethyl)phenyl]boronic acid;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-[2-fluoro-5-(trifluoromethyl)phenyl]benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-methylsulfonyloxybenzoate
SMILESCOC(=O)c1ccc(-c2cc(C(F)(F)F)ccc2F)c(C2=CCCC2(C)C)c1.COC(=O)c1ccc(OS(C)(=O)=O)c(C2=CCCC2(C)C)c1.OB(O)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C22H20F4O2.C16H20O5S.C7H5BF4O2/c1-21(2)10-4-5-18(21)16-11-13(20(27)28-3)6-8-15(16)17-12-14(22(24,25)26)7-9-19(17)23;1-16(2)9-5-6-13(16)12-10-11(15(17)20-3)7-8-14(12)21-22(4,18)19;9-6-2-1-4(7(10,11)12)3-5(6)8(13)14/h5-9,11-12H,4,10H2,1-3H3;6-8,10H,5,9H2,1-4H3;1-3,13-14H
InChIKeyKUDHOQNLEXEMTH-UHFFFAOYSA-N
MW924.71 g/mol
LogP10.04
Rot. Bonds8

About [2-fluoro-5-(trifluoromethyl)phenyl]boronic acid;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-[2-fluoro-5-(trifluoromethyl)phenyl]benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-methylsulfonyloxybenzoate

[2-fluoro-5-(trifluoromethyl)phenyl]boronic acid;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-[2-fluoro-5-(trifluoromethyl)phenyl]benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-methylsulfonyloxybenzoate (PubChem CID 159241375) has the molecular formula C45H45BF8O9S and a molecular weight of 924.71 g/mol. Its IUPAC name is [2-fluoro-5-(trifluoromethyl)phenyl]boronic acid;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-[2-fluoro-5-(trifluoromethyl)phenyl]benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-methylsulfonyloxybenzoate.

Molecular Properties

Compound Name[2-fluoro-5-(trifluoromethyl)phenyl]boronic acid;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-[2-fluoro-5-(trifluoromethyl)phenyl]benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-methylsulfonyloxybenzoate
PubChem CID159241375
Molecular FormulaC45H45BF8O9S
Molecular Weight924.71 g/mol
Exact Mass924.27
IUPAC Name[2-fluoro-5-(trifluoromethyl)phenyl]boronic acid;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-[2-fluoro-5-(trifluoromethyl)phenyl]benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-methylsulfonyloxybenzoate
SMILESCOC(=O)c1ccc(-c2cc(C(F)(F)F)ccc2F)c(C2=CCCC2(C)C)c1.COC(=O)c1ccc(OS(C)(=O)=O)c(C2=CCCC2(C)C)c1.OB(O)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C22H20F4O2.C16H20O5S.C7H5BF4O2/c1-21(2)10-4-5-18(21)16-11-13(20(27)28-3)6-8-15(16)17-12-14(22(24,25)26)7-9-19(17)23;1-16(2)9-5-6-13(16)12-10-11(15(17)20-3)7-8-14(12)21-22(4,18)19;9-6-2-1-4(7(10,11)12)3-5(6)8(13)14/h5-9,11-12H,4,10H2,1-3H3;6-8,10H,5,9H2,1-4H3;1-3,13-14H
InChIKeyKUDHOQNLEXEMTH-UHFFFAOYSA-N
XLogP10.04
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.71
LogP ≤ 510.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Methyl 1-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalene-2-carboxylate
CID 10813815
Methyl 1-(trifluoromethylsulfonyloxy)benzo[g]phenanthrene-4-carboxylate
CID 10862986
Methyl 6-[3-(1-adamantyl)-4-(trifluoromethylsulfonyloxy)phenyl]naphthalene-2-carboxylate
CID 10745112
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
Ethyl 4-[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethylsulfonyloxy)phenyl]benzoate
CID 18768237
Methyl 3-(1-adamantyl)-4-(trifluoromethyl)sulfonyloxybenzoate
CID 22252795
Ethyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethylsulfonyloxy)phenyl]benzoate
CID 57572458
Ethyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethylsulfinyloxy)phenyl]benzoate
CID 70875989
Tert-butyl 9',9'-dimethyl-1-oxo-2',7'-bis(trifluoromethylsulfonyloxy)spiro[2-benzofuran-3,10'-anthracene]-5-carboxylate
CID 126569728
[5-(Difluoromethyl)-2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate
CID 147702727

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-5-(trifluoromethyl)phenyl]boronic acid;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-[2-fluoro-5-(trifluoromethyl)phenyl]benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-methylsulfonyloxybenzoate?
The IUPAC name of [2-fluoro-5-(trifluoromethyl)phenyl]boronic acid;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-[2-fluoro-5-(trifluoromethyl)phenyl]benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-methylsulfonyloxybenzoate (CID 159241375) is [2-fluoro-5-(trifluoromethyl)phenyl]boronic acid;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-[2-fluoro-5-(trifluoromethyl)phenyl]benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-methylsulfonyloxybenzoate.
What is the SMILES notation for [2-fluoro-5-(trifluoromethyl)phenyl]boronic acid;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-[2-fluoro-5-(trifluoromethyl)phenyl]benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-methylsulfonyloxybenzoate?
The canonical SMILES for [2-fluoro-5-(trifluoromethyl)phenyl]boronic acid;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-[2-fluoro-5-(trifluoromethyl)phenyl]benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-methylsulfonyloxybenzoate is COC(=O)c1ccc(-c2cc(C(F)(F)F)ccc2F)c(C2=CCCC2(C)C)c1.COC(=O)c1ccc(OS(C)(=O)=O)c(C2=CCCC2(C)C)c1.OB(O)c1cc(C(F)(F)F)ccc1F.
What is the InChIKey of [2-fluoro-5-(trifluoromethyl)phenyl]boronic acid;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-[2-fluoro-5-(trifluoromethyl)phenyl]benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-methylsulfonyloxybenzoate?
The InChIKey is KUDHOQNLEXEMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4O2.C16H20O5S.C7H5BF4O2/c1-21(2)10-4-5-18(21)16-11-13(20(27)28-3)6-8-15(16)17-12-14(22(24,25)26)7-9-19(17)23;1-16(2)9-5-6-13(16)12-10-11(15(17)20-3)7-8-14(12)21-22(4,18)19;9-6-2-1-4(7(10,11)12)3-5(6)8(13)14/h5-9,11-12H,4,10H2,1-3H3;6-8,10H,5,9H2,1-4H3;1-3,13-14H.
What are the key properties of [2-fluoro-5-(trifluoromethyl)phenyl]boronic acid;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-[2-fluoro-5-(trifluoromethyl)phenyl]benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-methylsulfonyloxybenzoate?
[2-fluoro-5-(trifluoromethyl)phenyl]boronic acid;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-[2-fluoro-5-(trifluoromethyl)phenyl]benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-methylsulfonyloxybenzoate has a molecular weight of 924.71 g/mol, XLogP of 10.04, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-5-(trifluoromethyl)phenyl]boronic acid;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-[2-fluoro-5-(trifluoromethyl)phenyl]benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-methylsulfonyloxybenzoate is sourced from PubChem (CID 159241375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).