2-bromo-1-(2,4-difluorophenoxy)-4-[(1S)-1-ethylsulfonylethyl]benzene

C16H15BrF2O3S — CID 124677431

IUPAC2-bromo-1-(2,4-difluorophenoxy)-4-[(1S)-1-ethylsulfonylethyl]benzene
SMILESCCS(=O)(=O)[C@@H](C)c1ccc(Oc2ccc(F)cc2F)c(Br)c1
InChIInChI=1S/C16H15BrF2O3S/c1-3-23(20,21)10(2)11-4-6-15(13(17)8-11)22-16-7-5-12(18)9-14(16)19/h4-10H,3H2,1-2H3/t10-/m0/s1
InChIKeySGDOGSPBOJZSHW-JTQLQIEISA-N
MW405.26 g/mol
LogP5.02
Rot. Bonds5

About 2-bromo-1-(2,4-difluorophenoxy)-4-[(1S)-1-ethylsulfonylethyl]benzene

2-bromo-1-(2,4-difluorophenoxy)-4-[(1S)-1-ethylsulfonylethyl]benzene (PubChem CID 124677431) has the molecular formula C16H15BrF2O3S and a molecular weight of 405.26 g/mol. Its IUPAC name is 2-bromo-1-(2,4-difluorophenoxy)-4-[(1S)-1-ethylsulfonylethyl]benzene.

Molecular Properties

Compound Name2-bromo-1-(2,4-difluorophenoxy)-4-[(1S)-1-ethylsulfonylethyl]benzene
PubChem CID124677431
Molecular FormulaC16H15BrF2O3S
Molecular Weight405.26 g/mol
Exact Mass403.99
IUPAC Name2-bromo-1-(2,4-difluorophenoxy)-4-[(1S)-1-ethylsulfonylethyl]benzene
SMILESCCS(=O)(=O)[C@@H](C)c1ccc(Oc2ccc(F)cc2F)c(Br)c1
InChIInChI=1S/C16H15BrF2O3S/c1-3-23(20,21)10(2)11-4-6-15(13(17)8-11)22-16-7-5-12(18)9-14(16)19/h4-10H,3H2,1-2H3/t10-/m0/s1
InChIKeySGDOGSPBOJZSHW-JTQLQIEISA-N
XLogP5.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.26
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bromo-4-methylsulfonylphenoxy)-2,4-difluorobenzene
CID 118022172
3-[2-(2,4-difluorophenoxy)-5-[(1R)-1-ethylsulfonylethyl]phenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one
CID 90416078
1-(2-bromo-4-propylphenoxy)-2,4-difluorobenzene
CID 159889013
1-[4-(2-bromo-4-fluorophenoxy)-3-fluorophenyl]butan-2-amine
CID 63816803
1-[4-(2-bromo-4-fluorophenoxy)phenyl]ethanamine
CID 43189121
(1R)-1-[3-bromo-4-(5-fluoro-2-methylphenoxy)phenyl]ethanamine
CID 102982249
1-[4-(2,4-dibromophenoxy)-3-fluorophenyl]ethanamine
CID 64719989
2,4-difluoro-1-(2-propan-2-ylphenoxy)benzene
CID 54486908
N-[5-bromo-4-(2,4-difluorophenoxy)-2-formylphenyl]ethanesulfonamide;manganese;bis(oxygen(2-))
CID 158267296
3-bromo-4-(2,4-difluorophenoxy)benzonitrile
CID 82798545
1-[3-bromo-4-(2-fluoro-4-nitrophenoxy)phenyl]ethanol
CID 62911354
(3-bromo-4-ethoxyphenyl)-(2,4-difluorophenyl)methanamine
CID 104657273

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2,4-difluorophenoxy)-4-[(1S)-1-ethylsulfonylethyl]benzene?
The IUPAC name of 2-bromo-1-(2,4-difluorophenoxy)-4-[(1S)-1-ethylsulfonylethyl]benzene (CID 124677431) is 2-bromo-1-(2,4-difluorophenoxy)-4-[(1S)-1-ethylsulfonylethyl]benzene.
What is the SMILES notation for 2-bromo-1-(2,4-difluorophenoxy)-4-[(1S)-1-ethylsulfonylethyl]benzene?
The canonical SMILES for 2-bromo-1-(2,4-difluorophenoxy)-4-[(1S)-1-ethylsulfonylethyl]benzene is CCS(=O)(=O)[C@@H](C)c1ccc(Oc2ccc(F)cc2F)c(Br)c1.
What is the InChIKey of 2-bromo-1-(2,4-difluorophenoxy)-4-[(1S)-1-ethylsulfonylethyl]benzene?
The InChIKey is SGDOGSPBOJZSHW-JTQLQIEISA-N. The full InChI is InChI=1S/C16H15BrF2O3S/c1-3-23(20,21)10(2)11-4-6-15(13(17)8-11)22-16-7-5-12(18)9-14(16)19/h4-10H,3H2,1-2H3/t10-/m0/s1.
What are the key properties of 2-bromo-1-(2,4-difluorophenoxy)-4-[(1S)-1-ethylsulfonylethyl]benzene?
2-bromo-1-(2,4-difluorophenoxy)-4-[(1S)-1-ethylsulfonylethyl]benzene has a molecular weight of 405.26 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2,4-difluorophenoxy)-4-[(1S)-1-ethylsulfonylethyl]benzene is sourced from PubChem (CID 124677431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).