4-(bromomethyl)-2-fluoro-1-(2-methylsulfonylethoxy)benzene

C10H12BrFO3S — CID 107691591

IUPAC4-(bromomethyl)-2-fluoro-1-(2-methylsulfonylethoxy)benzene
SMILESCS(=O)(=O)CCOc1ccc(CBr)cc1F
InChIInChI=1S/C10H12BrFO3S/c1-16(13,14)5-4-15-10-3-2-8(7-11)6-9(10)12/h2-3,6H,4-5,7H2,1H3
InChIKeyKKOFQHNCSMEILP-UHFFFAOYSA-N
MW311.17 g/mol
LogP2.14
Rot. Bonds5

About 4-(bromomethyl)-2-fluoro-1-(2-methylsulfonylethoxy)benzene

4-(bromomethyl)-2-fluoro-1-(2-methylsulfonylethoxy)benzene (PubChem CID 107691591) has the molecular formula C10H12BrFO3S and a molecular weight of 311.17 g/mol. Its IUPAC name is 4-(bromomethyl)-2-fluoro-1-(2-methylsulfonylethoxy)benzene.

Molecular Properties

Compound Name4-(bromomethyl)-2-fluoro-1-(2-methylsulfonylethoxy)benzene
PubChem CID107691591
Molecular FormulaC10H12BrFO3S
Molecular Weight311.17 g/mol
Exact Mass309.97
IUPAC Name4-(bromomethyl)-2-fluoro-1-(2-methylsulfonylethoxy)benzene
SMILESCS(=O)(=O)CCOc1ccc(CBr)cc1F
InChIInChI=1S/C10H12BrFO3S/c1-16(13,14)5-4-15-10-3-2-8(7-11)6-9(10)12/h2-3,6H,4-5,7H2,1H3
InChIKeyKKOFQHNCSMEILP-UHFFFAOYSA-N
XLogP2.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.17
LogP ≤ 52.14
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-propan-2-ylsulfonylethoxy)benzene
CID 107691560
4-(bromomethyl)-1-methoxy-2-(2-methylsulfonylethoxy)benzene
CID 54914887
4-(bromomethyl)-2-fluoro-1-(3,3,3-trifluoropropoxy)benzene
CID 107691579
2-bromo-4-(chloromethyl)-1-(2-methylsulfonylethoxy)benzene
CID 63051476
2-bromo-4-(bromomethyl)-1-(2-ethylsulfonylethoxy)benzene
CID 63052658
4-(bromomethyl)-2-fluoro-1-[2-(3-methoxypropoxy)ethoxy]benzene
CID 107691568
[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-(3-ethylsulfonylpropoxy)-3-fluorophenyl]methanol
CID 107690484
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)-2-fluoro-1-(2-methylsulfonylethoxy)benzene?
The IUPAC name of 4-(bromomethyl)-2-fluoro-1-(2-methylsulfonylethoxy)benzene (CID 107691591) is 4-(bromomethyl)-2-fluoro-1-(2-methylsulfonylethoxy)benzene.
What is the SMILES notation for 4-(bromomethyl)-2-fluoro-1-(2-methylsulfonylethoxy)benzene?
The canonical SMILES for 4-(bromomethyl)-2-fluoro-1-(2-methylsulfonylethoxy)benzene is CS(=O)(=O)CCOc1ccc(CBr)cc1F.
What is the InChIKey of 4-(bromomethyl)-2-fluoro-1-(2-methylsulfonylethoxy)benzene?
The InChIKey is KKOFQHNCSMEILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrFO3S/c1-16(13,14)5-4-15-10-3-2-8(7-11)6-9(10)12/h2-3,6H,4-5,7H2,1H3.
What are the key properties of 4-(bromomethyl)-2-fluoro-1-(2-methylsulfonylethoxy)benzene?
4-(bromomethyl)-2-fluoro-1-(2-methylsulfonylethoxy)benzene has a molecular weight of 311.17 g/mol, XLogP of 2.14, 5 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-methylsulfonylethoxy)benzene is sourced from PubChem (CID 107691591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).