4-(bromomethyl)-2-fluoro-1-(2-propan-2-ylsulfonylethoxy)benzene

C12H16BrFO3S — CID 107691560

IUPAC4-(bromomethyl)-2-fluoro-1-(2-propan-2-ylsulfonylethoxy)benzene
SMILESCC(C)S(=O)(=O)CCOc1ccc(CBr)cc1F
InChIInChI=1S/C12H16BrFO3S/c1-9(2)18(15,16)6-5-17-12-4-3-10(8-13)7-11(12)14/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyQCXVUABTKUAIGK-UHFFFAOYSA-N
MW339.23 g/mol
LogP2.92
Rot. Bonds6

About 4-(bromomethyl)-2-fluoro-1-(2-propan-2-ylsulfonylethoxy)benzene

4-(bromomethyl)-2-fluoro-1-(2-propan-2-ylsulfonylethoxy)benzene (PubChem CID 107691560) has the molecular formula C12H16BrFO3S and a molecular weight of 339.23 g/mol. Its IUPAC name is 4-(bromomethyl)-2-fluoro-1-(2-propan-2-ylsulfonylethoxy)benzene.

Molecular Properties

Compound Name4-(bromomethyl)-2-fluoro-1-(2-propan-2-ylsulfonylethoxy)benzene
PubChem CID107691560
Molecular FormulaC12H16BrFO3S
Molecular Weight339.23 g/mol
Exact Mass338.00
IUPAC Name4-(bromomethyl)-2-fluoro-1-(2-propan-2-ylsulfonylethoxy)benzene
SMILESCC(C)S(=O)(=O)CCOc1ccc(CBr)cc1F
InChIInChI=1S/C12H16BrFO3S/c1-9(2)18(15,16)6-5-17-12-4-3-10(8-13)7-11(12)14/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyQCXVUABTKUAIGK-UHFFFAOYSA-N
XLogP2.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 52.92
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

4-(bromomethyl)-1-(2-ethylsulfonylethoxy)-2-fluorobenzene
CID 107691526
4-(bromomethyl)-2-fluoro-1-(2-methylsulfonylethoxy)benzene
CID 107691591
1-[3-fluoro-4-(2-propan-2-ylsulfonylethoxy)phenyl]butan-2-amine
CID 107693431
4-(bromomethyl)-2-fluoro-1-(3,3,3-trifluoropropoxy)benzene
CID 107691579
2-(bromomethyl)-6-methyl-3-(2-propan-2-ylsulfonylethoxy)pyridine
CID 106726592
2-bromo-4-(bromomethyl)-1-(2-ethylsulfonylethoxy)benzene
CID 63052658
5-chloro-2-(2-propan-2-ylsulfonylethoxy)aniline
CID 106721632
2-fluoro-1-methoxy-4-(7-propan-2-ylsulfonylheptyl)benzene
CID 160748742
5-chloro-2-(2-propan-2-ylsulfonylethoxy)benzoic acid
CID 106721771
4-(bromomethyl)-2-fluoro-1-[2-(3-methoxypropoxy)ethoxy]benzene
CID 107691568
1-[4-methoxy-3-(2-propan-2-ylsulfonylethoxy)phenyl]propan-2-amine
CID 106728370
4-(bromomethyl)-1-methoxy-2-(2-methylsulfonylethoxy)benzene
CID 54914887

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2-fluoro-1-(2-propan-2-ylsulfonylethoxy)benzene?
The IUPAC name of 4-(bromomethyl)-2-fluoro-1-(2-propan-2-ylsulfonylethoxy)benzene (CID 107691560) is 4-(bromomethyl)-2-fluoro-1-(2-propan-2-ylsulfonylethoxy)benzene.
What is the SMILES notation for 4-(bromomethyl)-2-fluoro-1-(2-propan-2-ylsulfonylethoxy)benzene?
The canonical SMILES for 4-(bromomethyl)-2-fluoro-1-(2-propan-2-ylsulfonylethoxy)benzene is CC(C)S(=O)(=O)CCOc1ccc(CBr)cc1F.
What is the InChIKey of 4-(bromomethyl)-2-fluoro-1-(2-propan-2-ylsulfonylethoxy)benzene?
The InChIKey is QCXVUABTKUAIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFO3S/c1-9(2)18(15,16)6-5-17-12-4-3-10(8-13)7-11(12)14/h3-4,7,9H,5-6,8H2,1-2H3.
What are the key properties of 4-(bromomethyl)-2-fluoro-1-(2-propan-2-ylsulfonylethoxy)benzene?
4-(bromomethyl)-2-fluoro-1-(2-propan-2-ylsulfonylethoxy)benzene has a molecular weight of 339.23 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-2-fluoro-1-(2-propan-2-ylsulfonylethoxy)benzene is sourced from PubChem (CID 107691560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).