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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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).