2-(bromomethyl)-4-fluoro-1-(3-methylsulfonylpropoxy)benzene

C11H14BrFO3S — CID 107699042

IUPAC2-(bromomethyl)-4-fluoro-1-(3-methylsulfonylpropoxy)benzene
SMILESCS(=O)(=O)CCCOc1ccc(F)cc1CBr
InChIInChI=1S/C11H14BrFO3S/c1-17(14,15)6-2-5-16-11-4-3-10(13)7-9(11)8-12/h3-4,7H,2,5-6,8H2,1H3
InChIKeyZWKRTMGPMHCPSS-UHFFFAOYSA-N
MW325.20 g/mol
LogP2.53
Rot. Bonds6

About 2-(bromomethyl)-4-fluoro-1-(3-methylsulfonylpropoxy)benzene

2-(bromomethyl)-4-fluoro-1-(3-methylsulfonylpropoxy)benzene (PubChem CID 107699042) has the molecular formula C11H14BrFO3S and a molecular weight of 325.20 g/mol. Its IUPAC name is 2-(bromomethyl)-4-fluoro-1-(3-methylsulfonylpropoxy)benzene.

Molecular Properties

Compound Name2-(bromomethyl)-4-fluoro-1-(3-methylsulfonylpropoxy)benzene
PubChem CID107699042
Molecular FormulaC11H14BrFO3S
Molecular Weight325.20 g/mol
Exact Mass323.98
IUPAC Name2-(bromomethyl)-4-fluoro-1-(3-methylsulfonylpropoxy)benzene
SMILESCS(=O)(=O)CCCOc1ccc(F)cc1CBr
InChIInChI=1S/C11H14BrFO3S/c1-17(14,15)6-2-5-16-11-4-3-10(13)7-9(11)8-12/h3-4,7H,2,5-6,8H2,1H3
InChIKeyZWKRTMGPMHCPSS-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[[5-fluoro-2-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 107696827
1-[5-fluoro-2-(3-methylsulfonylpropoxy)phenyl]ethanone
CID 78925927
2-(bromomethyl)-4-methoxy-1-(2-methylsulfonylethoxy)benzene
CID 61057805
4-bromo-1-fluoro-2-(3-methylsulfonylpropoxy)benzene
CID 115918306
N-[[5-fluoro-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methoxyethanamine
CID 107696997
4-(bromomethyl)-2-fluoro-1-(2-methylsulfonylethoxy)benzene
CID 107691591
1-[5-methyl-2-(3-methylsulfonylpropoxy)phenyl]propan-2-amine
CID 63326330
2-(bromomethyl)-4-fluoro-1-[(4-fluorophenyl)methoxy]benzene
CID 89437019
2-(bromomethyl)-1-(2,2-difluoroethoxy)-4-fluorobenzene
CID 107699186
2-(bromomethyl)-1-(2-ethylbutoxy)-4-fluorobenzene
CID 107699131
2-(bromomethyl)-1-chloro-3-(3-methylsulfonylpropoxy)benzene
CID 114320876
3-(2,4-difluorophenoxy)propane-1-sulfonyl fluoride
CID 165461012

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-fluoro-1-(3-methylsulfonylpropoxy)benzene?
The IUPAC name of 2-(bromomethyl)-4-fluoro-1-(3-methylsulfonylpropoxy)benzene (CID 107699042) is 2-(bromomethyl)-4-fluoro-1-(3-methylsulfonylpropoxy)benzene.
What is the SMILES notation for 2-(bromomethyl)-4-fluoro-1-(3-methylsulfonylpropoxy)benzene?
The canonical SMILES for 2-(bromomethyl)-4-fluoro-1-(3-methylsulfonylpropoxy)benzene is CS(=O)(=O)CCCOc1ccc(F)cc1CBr.
What is the InChIKey of 2-(bromomethyl)-4-fluoro-1-(3-methylsulfonylpropoxy)benzene?
The InChIKey is ZWKRTMGPMHCPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrFO3S/c1-17(14,15)6-2-5-16-11-4-3-10(13)7-9(11)8-12/h3-4,7H,2,5-6,8H2,1H3.
What are the key properties of 2-(bromomethyl)-4-fluoro-1-(3-methylsulfonylpropoxy)benzene?
2-(bromomethyl)-4-fluoro-1-(3-methylsulfonylpropoxy)benzene 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 2-(bromomethyl)-4-fluoro-1-(3-methylsulfonylpropoxy)benzene is sourced from PubChem (CID 107699042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).