[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

C29H31BF6O7S — CID 147702727

IUPAC[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
SMILESCC1(C)CCC=C1c1cc(C(=O)OCc2cc(C(F)F)cc(B3OC(C)(C)C(C)(C)O3)c2F)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C29H31BF6O7S/c1-26(2)11-7-8-20(26)19-13-16(9-10-22(19)41-44(38,39)29(34,35)36)25(37)40-15-18-12-17(24(32)33)14-21(23(18)31)30-42-27(3,4)28(5,6)43-30/h8-10,12-14,24H,7,11,15H2,1-6H3
InChIKeyGTEDXHVCPZECKN-UHFFFAOYSA-N
MW648.43 g/mol
LogP6.85
Rot. Bonds8

About [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

[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 (PubChem CID 147702727) has the molecular formula C29H31BF6O7S and a molecular weight of 648.43 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID147702727
Molecular FormulaC29H31BF6O7S
Molecular Weight648.43 g/mol
Exact Mass648.18
IUPAC Name[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
SMILESCC1(C)CCC=C1c1cc(C(=O)OCc2cc(C(F)F)cc(B3OC(C)(C)C(C)(C)O3)c2F)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C29H31BF6O7S/c1-26(2)11-7-8-20(26)19-13-16(9-10-22(19)41-44(38,39)29(34,35)36)25(37)40-15-18-12-17(24(32)33)14-21(23(18)31)30-42-27(3,4)28(5,6)43-30/h8-10,12-14,24H,7,11,15H2,1-6H3
InChIKeyGTEDXHVCPZECKN-UHFFFAOYSA-N
XLogP6.85
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.43
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC1(C)CCC=C1c1cc(C(=O)OCc2cc(C(F)F)cc(B3OC(C)(C)C(C)(C)O3)c2F)ccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [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?
The InChIKey is GTEDXHVCPZECKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BF6O7S/c1-26(2)11-7-8-20(26)19-13-16(9-10-22(19)41-44(38,39)29(34,35)36)25(37)40-15-18-12-17(24(32)33)14-21(23(18)31)30-42-27(3,4)28(5,6)43-30/h8-10,12-14,24H,7,11,15H2,1-6H3.
What are the key properties of [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?
[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 has a molecular weight of 648.43 g/mol, XLogP of 6.85, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 147702727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).