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

C15H22BFO4S — CID 123570528

IUPAC2-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc(F)cc(CCS(C)(=O)=O)c2)OC1(C)C
InChIInChI=1S/C15H22BFO4S/c1-14(2)15(3,4)21-16(20-14)12-8-11(9-13(17)10-12)6-7-22(5,18)19/h8-10H,6-7H2,1-5H3
InChIKeyLYKLTQOJGIWFHS-UHFFFAOYSA-N
MW328.21 g/mol
LogP1.71
Rot. Bonds4

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

2-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 123570528) has the molecular formula C15H22BFO4S and a molecular weight of 328.21 g/mol. Its IUPAC name is 2-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID123570528
Molecular FormulaC15H22BFO4S
Molecular Weight328.21 g/mol
Exact Mass328.13
IUPAC Name2-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc(F)cc(CCS(C)(=O)=O)c2)OC1(C)C
InChIInChI=1S/C15H22BFO4S/c1-14(2)15(3,4)21-16(20-14)12-8-11(9-13(17)10-12)6-7-22(5,18)19/h8-10H,6-7H2,1-5H3
InChIKeyLYKLTQOJGIWFHS-UHFFFAOYSA-N
XLogP1.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 158175181
3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 123739849
N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methyl-2-pyridin-4-ylethanamine
CID 113250299
tert-butyl N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-propan-2-ylcarbamate
CID 139292210
3,5-diethyl-1-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2,4-triazole
CID 113250318
N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methyl-1-(2-methylphenyl)methanamine
CID 113250301
1-chloro-3-fluoro-5-(2,2,2-trifluoroethoxymethyl)benzene;2-[3-fluoro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 161350887
3-propyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 144775988
3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 172630057
1-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one
CID 166609103
2-[3-fluoro-5-(3-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140751630
2-(3,5-difluoro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 131676913

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 123570528) is 2-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2cc(F)cc(CCS(C)(=O)=O)c2)OC1(C)C.
What is the InChIKey of 2-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is LYKLTQOJGIWFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BFO4S/c1-14(2)15(3,4)21-16(20-14)12-8-11(9-13(17)10-12)6-7-22(5,18)19/h8-10H,6-7H2,1-5H3.
What are the key properties of 2-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 328.21 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 123570528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).