2-[2-chloro-4-(trifluoromethylsulfanyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C13H15BClF3O2S — CID 142574077

IUPAC2-[2-chloro-4-(trifluoromethylsulfanyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(SC(F)(F)F)cc2Cl)OC1(C)C
InChIInChI=1S/C13H15BClF3O2S/c1-11(2)12(3,4)20-14(19-11)9-6-5-8(7-10(9)15)21-13(16,17)18/h5-7H,1-4H3
InChIKeyCFCJVTAGCYUVRG-UHFFFAOYSA-N
MW338.59 g/mol
LogP4.25
Rot. Bonds2

About 2-[2-chloro-4-(trifluoromethylsulfanyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[2-chloro-4-(trifluoromethylsulfanyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 142574077) has the molecular formula C13H15BClF3O2S and a molecular weight of 338.59 g/mol. Its IUPAC name is 2-[2-chloro-4-(trifluoromethylsulfanyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2-chloro-4-(trifluoromethylsulfanyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID142574077
Molecular FormulaC13H15BClF3O2S
Molecular Weight338.59 g/mol
Exact Mass338.05
IUPAC Name2-[2-chloro-4-(trifluoromethylsulfanyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(SC(F)(F)F)cc2Cl)OC1(C)C
InChIInChI=1S/C13H15BClF3O2S/c1-11(2)12(3,4)20-14(19-11)9-6-5-8(7-10(9)15)21-13(16,17)18/h5-7H,1-4H3
InChIKeyCFCJVTAGCYUVRG-UHFFFAOYSA-N
XLogP4.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.59
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(trifluoromethylsulfanyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[2-chloro-4-(trifluoromethylsulfanyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 142574077) is 2-[2-chloro-4-(trifluoromethylsulfanyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2-chloro-4-(trifluoromethylsulfanyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2-chloro-4-(trifluoromethylsulfanyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(SC(F)(F)F)cc2Cl)OC1(C)C.
What is the InChIKey of 2-[2-chloro-4-(trifluoromethylsulfanyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is CFCJVTAGCYUVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BClF3O2S/c1-11(2)12(3,4)20-14(19-11)9-6-5-8(7-10(9)15)21-13(16,17)18/h5-7H,1-4H3.
What are the key properties of 2-[2-chloro-4-(trifluoromethylsulfanyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[2-chloro-4-(trifluoromethylsulfanyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 338.59 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(trifluoromethylsulfanyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 142574077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).