3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylazetidine

C15H21BFNO4S — CID 90391432

IUPAC3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylazetidine
SMILESCC1(C)OB(c2ccc(S(=O)(=O)N3CC(F)C3)cc2)OC1(C)C
InChIInChI=1S/C15H21BFNO4S/c1-14(2)15(3,4)22-16(21-14)11-5-7-13(8-6-11)23(19,20)18-9-12(17)10-18/h5-8,12H,9-10H2,1-4H3
InChIKeyJYFARHKASDNJJD-UHFFFAOYSA-N
MW341.21 g/mol
LogP1.33
Rot. Bonds3

About 3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylazetidine

3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylazetidine (PubChem CID 90391432) has the molecular formula C15H21BFNO4S and a molecular weight of 341.21 g/mol. Its IUPAC name is 3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylazetidine.

Molecular Properties

Compound Name3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylazetidine
PubChem CID90391432
Molecular FormulaC15H21BFNO4S
Molecular Weight341.21 g/mol
Exact Mass341.13
IUPAC Name3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylazetidine
SMILESCC1(C)OB(c2ccc(S(=O)(=O)N3CC(F)C3)cc2)OC1(C)C
InChIInChI=1S/C15H21BFNO4S/c1-14(2)15(3,4)22-16(21-14)11-5-7-13(8-6-11)23(19,20)18-9-12(17)10-18/h5-8,12H,9-10H2,1-4H3
InChIKeyJYFARHKASDNJJD-UHFFFAOYSA-N
XLogP1.33
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 51.33
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

1-(benzenesulfonyl)-3-fluoroazetidine
CID 141433694
imino-methyl-oxo-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane
CID 125479412
N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 167479196
cyclopropylimino-methyl-oxo-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane
CID 175297797
1-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpyrrolidin-3-amine
CID 165180656
1-ethylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
CID 165341384
N-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 69267301
N-piperidin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 131870721
4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzenesulfonamide
CID 788068
2-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylsulfonyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 89480053
methyl 1-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylazetidine-3-carboxylate
CID 176706659
2-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 147224499

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylazetidine?
The IUPAC name of 3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylazetidine (CID 90391432) is 3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylazetidine.
What is the SMILES notation for 3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylazetidine?
The canonical SMILES for 3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylazetidine is CC1(C)OB(c2ccc(S(=O)(=O)N3CC(F)C3)cc2)OC1(C)C.
What is the InChIKey of 3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylazetidine?
The InChIKey is JYFARHKASDNJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BFNO4S/c1-14(2)15(3,4)22-16(21-14)11-5-7-13(8-6-11)23(19,20)18-9-12(17)10-18/h5-8,12H,9-10H2,1-4H3.
What are the key properties of 3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylazetidine?
3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylazetidine has a molecular weight of 341.21 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylazetidine is sourced from PubChem (CID 90391432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).