2-[3-(fluoromethyl)-4-methylsulfonylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C14H20BFO4S — CID 162524028

IUPAC2-[3-(fluoromethyl)-4-methylsulfonylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(S(C)(=O)=O)c(CF)c2)OC1(C)C
InChIInChI=1S/C14H20BFO4S/c1-13(2)14(3,4)20-15(19-13)11-6-7-12(21(5,17)18)10(8-11)9-16/h6-8H,9H2,1-5H3
InChIKeyINXPVJRNDMVZCP-UHFFFAOYSA-N
MW314.19 g/mol
LogP1.86
Rot. Bonds3

About 2-[3-(fluoromethyl)-4-methylsulfonylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[3-(fluoromethyl)-4-methylsulfonylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 162524028) has the molecular formula C14H20BFO4S and a molecular weight of 314.19 g/mol. Its IUPAC name is 2-[3-(fluoromethyl)-4-methylsulfonylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[3-(fluoromethyl)-4-methylsulfonylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID162524028
Molecular FormulaC14H20BFO4S
Molecular Weight314.19 g/mol
Exact Mass314.12
IUPAC Name2-[3-(fluoromethyl)-4-methylsulfonylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(S(C)(=O)=O)c(CF)c2)OC1(C)C
InChIInChI=1S/C14H20BFO4S/c1-13(2)14(3,4)20-15(19-13)11-6-7-12(21(5,17)18)10(8-11)9-16/h6-8H,9H2,1-5H3
InChIKeyINXPVJRNDMVZCP-UHFFFAOYSA-N
XLogP1.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.19
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-(fluoromethyl)-4-methylsulfonylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,4,5,5-tetramethyl-2-(3-methyl-4-methylsulfonylphenyl)-1,3,2-dioxaborolane
CID 71237750
ethane;2-(3-ethyl-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 144795670
imino-methyl-oxo-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane
CID 125479412
imino-methyl-oxo-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane
CID 170907119
[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl hypofluorite
CID 145420344
N,2-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 151988900
[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 2,2-dimethylpropanoate
CID 153012933
[2-chloro-6-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
CID 90446935
2-[2-(methylidene-λ3-iodanyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid
CID 163999084
CID 175457600
CID 175457600
[2-(1,1-difluoroethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
CID 162611613
tert-butyl-[2-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-dimethylsilane
CID 167730544

Frequently Asked Questions

What is the IUPAC name of 2-[3-(fluoromethyl)-4-methylsulfonylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[3-(fluoromethyl)-4-methylsulfonylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 162524028) is 2-[3-(fluoromethyl)-4-methylsulfonylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[3-(fluoromethyl)-4-methylsulfonylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[3-(fluoromethyl)-4-methylsulfonylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(S(C)(=O)=O)c(CF)c2)OC1(C)C.
What is the InChIKey of 2-[3-(fluoromethyl)-4-methylsulfonylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is INXPVJRNDMVZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BFO4S/c1-13(2)14(3,4)20-15(19-13)11-6-7-12(21(5,17)18)10(8-11)9-16/h6-8H,9H2,1-5H3.
What are the key properties of 2-[3-(fluoromethyl)-4-methylsulfonylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[3-(fluoromethyl)-4-methylsulfonylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 314.19 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(fluoromethyl)-4-methylsulfonylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 162524028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).