4-(bromomethyl)-4-[(2-fluorophenyl)sulfonylmethyl]oxane

C13H16BrFO3S — CID 65004413

IUPAC4-(bromomethyl)-4-[(2-fluorophenyl)sulfonylmethyl]oxane
SMILESO=S(=O)(CC1(CBr)CCOCC1)c1ccccc1F
InChIInChI=1S/C13H16BrFO3S/c14-9-13(5-7-18-8-6-13)10-19(16,17)12-4-2-1-3-11(12)15/h1-4H,5-10H2
InChIKeyPWMZIIIXOYJMOT-UHFFFAOYSA-N
MW351.24 g/mol
LogP2.79
Rot. Bonds4

About 4-(bromomethyl)-4-[(2-fluorophenyl)sulfonylmethyl]oxane

4-(bromomethyl)-4-[(2-fluorophenyl)sulfonylmethyl]oxane (PubChem CID 65004413) has the molecular formula C13H16BrFO3S and a molecular weight of 351.24 g/mol. Its IUPAC name is 4-(bromomethyl)-4-[(2-fluorophenyl)sulfonylmethyl]oxane.

Molecular Properties

Compound Name4-(bromomethyl)-4-[(2-fluorophenyl)sulfonylmethyl]oxane
PubChem CID65004413
Molecular FormulaC13H16BrFO3S
Molecular Weight351.24 g/mol
Exact Mass350.00
IUPAC Name4-(bromomethyl)-4-[(2-fluorophenyl)sulfonylmethyl]oxane
SMILESO=S(=O)(CC1(CBr)CCOCC1)c1ccccc1F
InChIInChI=1S/C13H16BrFO3S/c14-9-13(5-7-18-8-6-13)10-19(16,17)12-4-2-1-3-11(12)15/h1-4H,5-10H2
InChIKeyPWMZIIIXOYJMOT-UHFFFAOYSA-N
XLogP2.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-2-fluorobenzene
CID 65007029
4-(bromomethyl)-4-[(2-methylphenyl)sulfonylmethyl]oxane
CID 65004768
1-[[1-(bromomethyl)cyclopentyl]methylsulfonyl]-2,4-difluorobenzene
CID 65001618
1-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]-2,4-difluorobenzene
CID 65009748
1-[(2-fluorophenyl)sulfonylmethyl]cyclopropan-1-amine
CID 84792737
1-(bromomethyl)-1-[(2,5-difluorophenyl)sulfonylmethyl]cycloheptane
CID 65005457
4-(bromomethyl)-4-[(2-methylphenyl)methylsulfonylmethyl]oxane
CID 65004873
4-(bromomethyl)-4-(ethylsulfonylmethyl)oxane
CID 65004666
4-(bromomethyl)-4-(2-fluorophenyl)oxane
CID 82093429
2-fluoro-6-[[4-(methylsulfonylmethyl)oxan-4-yl]methylamino]benzonitrile
CID 133405829
4-(bromomethyl)-4-[(2,3-difluorophenoxy)methyl]oxane
CID 65004281
4-[(2-fluorophenyl)sulfonylmethyl]oxane;4-(iodomethyl)oxane
CID 159028930

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-4-[(2-fluorophenyl)sulfonylmethyl]oxane?
The IUPAC name of 4-(bromomethyl)-4-[(2-fluorophenyl)sulfonylmethyl]oxane (CID 65004413) is 4-(bromomethyl)-4-[(2-fluorophenyl)sulfonylmethyl]oxane.
What is the SMILES notation for 4-(bromomethyl)-4-[(2-fluorophenyl)sulfonylmethyl]oxane?
The canonical SMILES for 4-(bromomethyl)-4-[(2-fluorophenyl)sulfonylmethyl]oxane is O=S(=O)(CC1(CBr)CCOCC1)c1ccccc1F.
What is the InChIKey of 4-(bromomethyl)-4-[(2-fluorophenyl)sulfonylmethyl]oxane?
The InChIKey is PWMZIIIXOYJMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFO3S/c14-9-13(5-7-18-8-6-13)10-19(16,17)12-4-2-1-3-11(12)15/h1-4H,5-10H2.
What are the key properties of 4-(bromomethyl)-4-[(2-fluorophenyl)sulfonylmethyl]oxane?
4-(bromomethyl)-4-[(2-fluorophenyl)sulfonylmethyl]oxane has a molecular weight of 351.24 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-4-[(2-fluorophenyl)sulfonylmethyl]oxane is sourced from PubChem (CID 65004413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).