4-[(E)-2-[(4-bromophenyl)methylsulfonyl]ethenyl]-1-fluoro-2-methoxybenzene

C16H14BrFO3S — CID 87487747

IUPAC4-[(E)-2-[(4-bromophenyl)methylsulfonyl]ethenyl]-1-fluoro-2-methoxybenzene
SMILESCOc1cc(/C=C/S(=O)(=O)Cc2ccc(Br)cc2)ccc1F
InChIInChI=1S/C16H14BrFO3S/c1-21-16-10-12(4-7-15(16)18)8-9-22(19,20)11-13-2-5-14(17)6-3-13/h2-10H,11H2,1H3/b9-8+
InChIKeyUSDDDHCAFMYHFK-CMDGGOBGSA-N
MW385.25 g/mol
LogP4.18
Rot. Bonds5

About 4-[(E)-2-[(4-bromophenyl)methylsulfonyl]ethenyl]-1-fluoro-2-methoxybenzene

4-[(E)-2-[(4-bromophenyl)methylsulfonyl]ethenyl]-1-fluoro-2-methoxybenzene (PubChem CID 87487747) has the molecular formula C16H14BrFO3S and a molecular weight of 385.25 g/mol. Its IUPAC name is 4-[(E)-2-[(4-bromophenyl)methylsulfonyl]ethenyl]-1-fluoro-2-methoxybenzene.

Molecular Properties

Compound Name4-[(E)-2-[(4-bromophenyl)methylsulfonyl]ethenyl]-1-fluoro-2-methoxybenzene
PubChem CID87487747
Molecular FormulaC16H14BrFO3S
Molecular Weight385.25 g/mol
Exact Mass383.98
IUPAC Name4-[(E)-2-[(4-bromophenyl)methylsulfonyl]ethenyl]-1-fluoro-2-methoxybenzene
SMILESCOc1cc(/C=C/S(=O)(=O)Cc2ccc(Br)cc2)ccc1F
InChIInChI=1S/C16H14BrFO3S/c1-21-16-10-12(4-7-15(16)18)8-9-22(19,20)11-13-2-5-14(17)6-3-13/h2-10H,11H2,1H3/b9-8+
InChIKeyUSDDDHCAFMYHFK-CMDGGOBGSA-N
XLogP4.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.25
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[(4-bromophenyl)methylsulfonyl]ethenyl]-1-fluoro-2-methoxybenzene?
The IUPAC name of 4-[(E)-2-[(4-bromophenyl)methylsulfonyl]ethenyl]-1-fluoro-2-methoxybenzene (CID 87487747) is 4-[(E)-2-[(4-bromophenyl)methylsulfonyl]ethenyl]-1-fluoro-2-methoxybenzene.
What is the SMILES notation for 4-[(E)-2-[(4-bromophenyl)methylsulfonyl]ethenyl]-1-fluoro-2-methoxybenzene?
The canonical SMILES for 4-[(E)-2-[(4-bromophenyl)methylsulfonyl]ethenyl]-1-fluoro-2-methoxybenzene is COc1cc(/C=C/S(=O)(=O)Cc2ccc(Br)cc2)ccc1F.
What is the InChIKey of 4-[(E)-2-[(4-bromophenyl)methylsulfonyl]ethenyl]-1-fluoro-2-methoxybenzene?
The InChIKey is USDDDHCAFMYHFK-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H14BrFO3S/c1-21-16-10-12(4-7-15(16)18)8-9-22(19,20)11-13-2-5-14(17)6-3-13/h2-10H,11H2,1H3/b9-8+.
What are the key properties of 4-[(E)-2-[(4-bromophenyl)methylsulfonyl]ethenyl]-1-fluoro-2-methoxybenzene?
4-[(E)-2-[(4-bromophenyl)methylsulfonyl]ethenyl]-1-fluoro-2-methoxybenzene has a molecular weight of 385.25 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[(4-bromophenyl)methylsulfonyl]ethenyl]-1-fluoro-2-methoxybenzene is sourced from PubChem (CID 87487747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).