4-(bromomethyl)-1-(2-ethylsulfonylethoxy)-2-fluorobenzene

C11H14BrFO3S — CID 107691526

IUPAC4-(bromomethyl)-1-(2-ethylsulfonylethoxy)-2-fluorobenzene
SMILESCCS(=O)(=O)CCOc1ccc(CBr)cc1F
InChIInChI=1S/C11H14BrFO3S/c1-2-17(14,15)6-5-16-11-4-3-9(8-12)7-10(11)13/h3-4,7H,2,5-6,8H2,1H3
InChIKeyYPEFDEMHBFSXRW-UHFFFAOYSA-N
MW325.20 g/mol
LogP2.53
Rot. Bonds6

About 4-(bromomethyl)-1-(2-ethylsulfonylethoxy)-2-fluorobenzene

4-(bromomethyl)-1-(2-ethylsulfonylethoxy)-2-fluorobenzene (PubChem CID 107691526) has the molecular formula C11H14BrFO3S and a molecular weight of 325.20 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(2-ethylsulfonylethoxy)-2-fluorobenzene.

Molecular Properties

Compound Name4-(bromomethyl)-1-(2-ethylsulfonylethoxy)-2-fluorobenzene
PubChem CID107691526
Molecular FormulaC11H14BrFO3S
Molecular Weight325.20 g/mol
Exact Mass323.98
IUPAC Name4-(bromomethyl)-1-(2-ethylsulfonylethoxy)-2-fluorobenzene
SMILESCCS(=O)(=O)CCOc1ccc(CBr)cc1F
InChIInChI=1S/C11H14BrFO3S/c1-2-17(14,15)6-5-16-11-4-3-9(8-12)7-10(11)13/h3-4,7H,2,5-6,8H2,1H3
InChIKeyYPEFDEMHBFSXRW-UHFFFAOYSA-N
XLogP2.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.20
LogP ≤ 52.53
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)-2-fluoro-1-(2-methylsulfonylethoxy)benzene
CID 107691591
2-bromo-4-(bromomethyl)-1-(2-ethylsulfonylethoxy)benzene
CID 63052658
4-(bromomethyl)-2-fluoro-1-(2-propan-2-ylsulfonylethoxy)benzene
CID 107691560
[4-(3-ethylsulfonylpropoxy)-3-fluorophenyl]methanol
CID 107690484
4-(bromomethyl)-2-fluoro-1-(3,3,3-trifluoropropoxy)benzene
CID 107691579
5-(bromomethyl)-2-(3-ethylsulfonylpropoxy)-1,3-difluorobenzene
CID 79888367
4-(bromomethyl)-2-fluoro-1-[2-(3-methoxypropoxy)ethoxy]benzene
CID 107691568
4-(bromomethyl)-1-methoxy-2-(2-methylsulfonylethoxy)benzene
CID 54914887
[4-(2-tert-butylsulfonylethoxy)-3-fluorophenyl]methanol
CID 107690715
4-(bromomethyl)-2-fluoro-1-[(4-fluorophenyl)methoxy]benzene
CID 107691588
4-(bromomethyl)-2-fluoro-1-prop-2-enoxybenzene
CID 67198367
4-(bromomethyl)-2-fluoro-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 107691649

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(2-ethylsulfonylethoxy)-2-fluorobenzene?
The IUPAC name of 4-(bromomethyl)-1-(2-ethylsulfonylethoxy)-2-fluorobenzene (CID 107691526) is 4-(bromomethyl)-1-(2-ethylsulfonylethoxy)-2-fluorobenzene.
What is the SMILES notation for 4-(bromomethyl)-1-(2-ethylsulfonylethoxy)-2-fluorobenzene?
The canonical SMILES for 4-(bromomethyl)-1-(2-ethylsulfonylethoxy)-2-fluorobenzene is CCS(=O)(=O)CCOc1ccc(CBr)cc1F.
What is the InChIKey of 4-(bromomethyl)-1-(2-ethylsulfonylethoxy)-2-fluorobenzene?
The InChIKey is YPEFDEMHBFSXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrFO3S/c1-2-17(14,15)6-5-16-11-4-3-9(8-12)7-10(11)13/h3-4,7H,2,5-6,8H2,1H3.
What are the key properties of 4-(bromomethyl)-1-(2-ethylsulfonylethoxy)-2-fluorobenzene?
4-(bromomethyl)-1-(2-ethylsulfonylethoxy)-2-fluorobenzene has a molecular weight of 325.20 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(2-ethylsulfonylethoxy)-2-fluorobenzene is sourced from PubChem (CID 107691526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).