2-[2-fluoro-3-(methylsulfonylmethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C14H20BFO4S — CID 86810536

IUPAC2-[2-fluoro-3-(methylsulfonylmethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc(CS(C)(=O)=O)c2F)OC1(C)C
InChIInChI=1S/C14H20BFO4S/c1-13(2)14(3,4)20-15(19-13)11-8-6-7-10(12(11)16)9-21(5,17)18/h6-8H,9H2,1-5H3
InChIKeyPEZHOBHVLZQWOT-UHFFFAOYSA-N
MW314.19 g/mol
LogP1.67
Rot. Bonds3

About 2-[2-fluoro-3-(methylsulfonylmethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[2-fluoro-3-(methylsulfonylmethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 86810536) has the molecular formula C14H20BFO4S and a molecular weight of 314.19 g/mol. Its IUPAC name is 2-[2-fluoro-3-(methylsulfonylmethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2-fluoro-3-(methylsulfonylmethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID86810536
Molecular FormulaC14H20BFO4S
Molecular Weight314.19 g/mol
Exact Mass314.12
IUPAC Name2-[2-fluoro-3-(methylsulfonylmethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc(CS(C)(=O)=O)c2F)OC1(C)C
InChIInChI=1S/C14H20BFO4S/c1-13(2)14(3,4)20-15(19-13)11-8-6-7-10(12(11)16)9-21(5,17)18/h6-8H,9H2,1-5H3
InChIKeyPEZHOBHVLZQWOT-UHFFFAOYSA-N
XLogP1.67
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 ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-fluoro-3-(methylsulfonylmethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[2-fluoro-3-(methylsulfonylmethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 86810536) is 2-[2-fluoro-3-(methylsulfonylmethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2-fluoro-3-(methylsulfonylmethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2-fluoro-3-(methylsulfonylmethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2cccc(CS(C)(=O)=O)c2F)OC1(C)C.
What is the InChIKey of 2-[2-fluoro-3-(methylsulfonylmethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is PEZHOBHVLZQWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BFO4S/c1-13(2)14(3,4)20-15(19-13)11-8-6-7-10(12(11)16)9-21(5,17)18/h6-8H,9H2,1-5H3.
What are the key properties of 2-[2-fluoro-3-(methylsulfonylmethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[2-fluoro-3-(methylsulfonylmethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 314.19 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-3-(methylsulfonylmethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 86810536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).