2-[5-(difluoromethyl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;methyl 4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate

C53H62BF9O9S — CID 158349120

IUPAC2-[5-(difluoromethyl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;methyl 4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate
SMILESC.C.CC1(C)OB(c2cc(C(F)F)ccc2F)OC1(C)C.COC(=O)c1ccc(-c2cc(C(F)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/C22H21F3O2.C16H17F3O5S.C13H16BF3O2.2CH4/c1-22(2)10-4-5-18(22)16-12-14(21(26)27-3)6-8-15(16)17-11-13(20(24)25)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;1-12(2)13(3,4)19-14(18-12)9-7-8(11(16)17)5-6-10(9)15;;/h5-9,11-12,20H,4,10H2,1-3H3;5-7,9H,4,8H2,1-3H3;5-7,11H,1-4H3;2*1H4
InChIKeyGSCGKEDCUJMCEU-UHFFFAOYSA-N
MW1056.93 g/mol
LogP14.66
Rot. Bonds10

About 2-[5-(difluoromethyl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;methyl 4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate

2-[5-(difluoromethyl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;methyl 4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate (PubChem CID 158349120) has the molecular formula C53H62BF9O9S and a molecular weight of 1056.93 g/mol. Its IUPAC name is 2-[5-(difluoromethyl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;methyl 4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate.

Molecular Properties

Compound Name2-[5-(difluoromethyl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;methyl 4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate
PubChem CID158349120
Molecular FormulaC53H62BF9O9S
Molecular Weight1056.93 g/mol
Exact Mass1056.41
IUPAC Name2-[5-(difluoromethyl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;methyl 4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate
SMILESC.C.CC1(C)OB(c2cc(C(F)F)ccc2F)OC1(C)C.COC(=O)c1ccc(-c2cc(C(F)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/C22H21F3O2.C16H17F3O5S.C13H16BF3O2.2CH4/c1-22(2)10-4-5-18(22)16-12-14(21(26)27-3)6-8-15(16)17-11-13(20(24)25)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;1-12(2)13(3,4)19-14(18-12)9-7-8(11(16)17)5-6-10(9)15;;/h5-9,11-12,20H,4,10H2,1-3H3;5-7,9H,4,8H2,1-3H3;5-7,11H,1-4H3;2*1H4
InChIKeyGSCGKEDCUJMCEU-UHFFFAOYSA-N
XLogP14.66
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001056.93
LogP ≤ 514.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[5-(difluoromethyl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;methyl 4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate with MolForge

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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 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethylsulfonyloxy)phenyl]benzoate
CID 18768153
Ethyl 4-[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethylsulfonyloxy)phenyl]benzoate
CID 18768237
Methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate;methyl 6-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate
CID 87761440
Tert-butyl 9',9'-dimethyl-1-oxo-2',7'-bis(trifluoromethylsulfonyloxy)spiro[2-benzofuran-3,10'-anthracene]-5-carboxylate
CID 126569728
(7',9',9'-Trimethyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-2'-yl) trifluoromethanesulfonate
CID 134235510
[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
Methyl 4-propyl-3-(trifluoromethyl)benzoate;methyl 3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate
CID 157225419
Methyl 3-tert-butyl-4-(3-methoxyphenyl)benzoate;methyl 3-tert-butyl-4-(trifluoromethylsulfonyloxy)benzoate
CID 157482622
Carbon dioxide;[2-(5,5-dimethylcyclopenten-1-yl)-4-methylphenyl] trifluoromethanesulfonate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(3-methoxyphenyl)benzoate
CID 157565529
Methyl 4-[3-(difluoromethoxy)phenyl]-3-(2,2-dimethylcyclopentyl)benzoate;methyl 3-(2,2-dimethylcyclopentyl)-4-(trifluoromethylsulfonyloxy)benzoate
CID 157697701

Frequently Asked Questions

What is the IUPAC name of 2-[5-(difluoromethyl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;methyl 4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate?
The IUPAC name of 2-[5-(difluoromethyl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;methyl 4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate (CID 158349120) is 2-[5-(difluoromethyl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;methyl 4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate.
What is the SMILES notation for 2-[5-(difluoromethyl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;methyl 4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate?
The canonical SMILES for 2-[5-(difluoromethyl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;methyl 4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate is C.C.CC1(C)OB(c2cc(C(F)F)ccc2F)OC1(C)C.COC(=O)c1ccc(-c2cc(C(F)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 2-[5-(difluoromethyl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;methyl 4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate?
The InChIKey is GSCGKEDCUJMCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3O2.C16H17F3O5S.C13H16BF3O2.2CH4/c1-22(2)10-4-5-18(22)16-12-14(21(26)27-3)6-8-15(16)17-11-13(20(24)25)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;1-12(2)13(3,4)19-14(18-12)9-7-8(11(16)17)5-6-10(9)15;;/h5-9,11-12,20H,4,10H2,1-3H3;5-7,9H,4,8H2,1-3H3;5-7,11H,1-4H3;2*1H4.
What are the key properties of 2-[5-(difluoromethyl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;methyl 4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate?
2-[5-(difluoromethyl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;methyl 4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate has a molecular weight of 1056.93 g/mol, XLogP of 14.66, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(difluoromethyl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;methyl 4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate is sourced from PubChem (CID 158349120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).