4-bromo-2-fluoro-1-[(4-methylsulfonylphenoxy)methyl]benzene

C14H12BrFO3S — CID 47111059

IUPAC4-bromo-2-fluoro-1-[(4-methylsulfonylphenoxy)methyl]benzene
SMILESCS(=O)(=O)c1ccc(OCc2ccc(Br)cc2F)cc1
InChIInChI=1S/C14H12BrFO3S/c1-20(17,18)13-6-4-12(5-7-13)19-9-10-2-3-11(15)8-14(10)16/h2-8H,9H2,1H3
InChIKeyIYWNLRILUVCFTD-UHFFFAOYSA-N
MW359.22 g/mol
LogP3.57
Rot. Bonds4

About 4-bromo-2-fluoro-1-[(4-methylsulfonylphenoxy)methyl]benzene

4-bromo-2-fluoro-1-[(4-methylsulfonylphenoxy)methyl]benzene (PubChem CID 47111059) has the molecular formula C14H12BrFO3S and a molecular weight of 359.22 g/mol. Its IUPAC name is 4-bromo-2-fluoro-1-[(4-methylsulfonylphenoxy)methyl]benzene.

Molecular Properties

Compound Name4-bromo-2-fluoro-1-[(4-methylsulfonylphenoxy)methyl]benzene
PubChem CID47111059
Molecular FormulaC14H12BrFO3S
Molecular Weight359.22 g/mol
Exact Mass357.97
IUPAC Name4-bromo-2-fluoro-1-[(4-methylsulfonylphenoxy)methyl]benzene
SMILESCS(=O)(=O)c1ccc(OCc2ccc(Br)cc2F)cc1
InChIInChI=1S/C14H12BrFO3S/c1-20(17,18)13-6-4-12(5-7-13)19-9-10-2-3-11(15)8-14(10)16/h2-8H,9H2,1H3
InChIKeyIYWNLRILUVCFTD-UHFFFAOYSA-N
XLogP3.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-fluoro-1-[(4-methylsulfonylphenoxy)methyl]benzene
CID 154798923
3-fluoro-4-[(4-methylsulfonylphenoxy)methyl]benzonitrile
CID 43235125
4-bromo-1-[(4-ethoxyphenoxy)methyl]-2-fluorobenzene
CID 60627290
4-bromo-2-fluoro-1-[(4-fluorophenoxy)methyl]benzene
CID 55027056
4-bromo-1-[(4-tert-butylphenoxy)methyl]-2-fluorobenzene
CID 60627973
1-[4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]propan-2-one
CID 115495326
4-bromo-2-fluoro-1-[(3-fluoro-4-methylphenoxy)methyl]benzene
CID 107170184
1-bromo-4-[(4-bromo-2-fluorophenyl)methoxy]-2-methylbenzene
CID 83134047
1-[(4-bromophenoxy)methyl]-2,4-difluorobenzene
CID 63531797
[4-fluoro-2-[(4-methylsulfonylphenoxy)methyl]phenyl]methanamine
CID 64763561
1-[(4-bromophenoxy)methyl]-4-chloro-2-fluorobenzene
CID 97046774
5-[(4-bromo-2-fluorophenyl)methoxy]-2-fluoropyridine
CID 115282947

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-1-[(4-methylsulfonylphenoxy)methyl]benzene?
The IUPAC name of 4-bromo-2-fluoro-1-[(4-methylsulfonylphenoxy)methyl]benzene (CID 47111059) is 4-bromo-2-fluoro-1-[(4-methylsulfonylphenoxy)methyl]benzene.
What is the SMILES notation for 4-bromo-2-fluoro-1-[(4-methylsulfonylphenoxy)methyl]benzene?
The canonical SMILES for 4-bromo-2-fluoro-1-[(4-methylsulfonylphenoxy)methyl]benzene is CS(=O)(=O)c1ccc(OCc2ccc(Br)cc2F)cc1.
What is the InChIKey of 4-bromo-2-fluoro-1-[(4-methylsulfonylphenoxy)methyl]benzene?
The InChIKey is IYWNLRILUVCFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFO3S/c1-20(17,18)13-6-4-12(5-7-13)19-9-10-2-3-11(15)8-14(10)16/h2-8H,9H2,1H3.
What are the key properties of 4-bromo-2-fluoro-1-[(4-methylsulfonylphenoxy)methyl]benzene?
4-bromo-2-fluoro-1-[(4-methylsulfonylphenoxy)methyl]benzene has a molecular weight of 359.22 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-1-[(4-methylsulfonylphenoxy)methyl]benzene is sourced from PubChem (CID 47111059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).