1-bromo-3-fluoro-5-(3-methylsulfonylcyclohexyl)oxybenzene

C13H16BrFO3S — CID 81332358

IUPAC1-bromo-3-fluoro-5-(3-methylsulfonylcyclohexyl)oxybenzene
SMILESCS(=O)(=O)C1CCCC(Oc2cc(F)cc(Br)c2)C1
InChIInChI=1S/C13H16BrFO3S/c1-19(16,17)13-4-2-3-11(8-13)18-12-6-9(14)5-10(15)7-12/h5-7,11,13H,2-4,8H2,1H3
InChIKeySENKKVYVJXWLEY-UHFFFAOYSA-N
MW351.24 g/mol
LogP3.32
Rot. Bonds3

About 1-bromo-3-fluoro-5-(3-methylsulfonylcyclohexyl)oxybenzene

1-bromo-3-fluoro-5-(3-methylsulfonylcyclohexyl)oxybenzene (PubChem CID 81332358) has the molecular formula C13H16BrFO3S and a molecular weight of 351.24 g/mol. Its IUPAC name is 1-bromo-3-fluoro-5-(3-methylsulfonylcyclohexyl)oxybenzene.

Molecular Properties

Compound Name1-bromo-3-fluoro-5-(3-methylsulfonylcyclohexyl)oxybenzene
PubChem CID81332358
Molecular FormulaC13H16BrFO3S
Molecular Weight351.24 g/mol
Exact Mass350.00
IUPAC Name1-bromo-3-fluoro-5-(3-methylsulfonylcyclohexyl)oxybenzene
SMILESCS(=O)(=O)C1CCCC(Oc2cc(F)cc(Br)c2)C1
InChIInChI=1S/C13H16BrFO3S/c1-19(16,17)13-4-2-3-11(8-13)18-12-6-9(14)5-10(15)7-12/h5-7,11,13H,2-4,8H2,1H3
InChIKeySENKKVYVJXWLEY-UHFFFAOYSA-N
XLogP3.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-fluoro-5-(3-methylsulfonylcyclohexyl)oxybenzene?
The IUPAC name of 1-bromo-3-fluoro-5-(3-methylsulfonylcyclohexyl)oxybenzene (CID 81332358) is 1-bromo-3-fluoro-5-(3-methylsulfonylcyclohexyl)oxybenzene.
What is the SMILES notation for 1-bromo-3-fluoro-5-(3-methylsulfonylcyclohexyl)oxybenzene?
The canonical SMILES for 1-bromo-3-fluoro-5-(3-methylsulfonylcyclohexyl)oxybenzene is CS(=O)(=O)C1CCCC(Oc2cc(F)cc(Br)c2)C1.
What is the InChIKey of 1-bromo-3-fluoro-5-(3-methylsulfonylcyclohexyl)oxybenzene?
The InChIKey is SENKKVYVJXWLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFO3S/c1-19(16,17)13-4-2-3-11(8-13)18-12-6-9(14)5-10(15)7-12/h5-7,11,13H,2-4,8H2,1H3.
What are the key properties of 1-bromo-3-fluoro-5-(3-methylsulfonylcyclohexyl)oxybenzene?
1-bromo-3-fluoro-5-(3-methylsulfonylcyclohexyl)oxybenzene has a molecular weight of 351.24 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-fluoro-5-(3-methylsulfonylcyclohexyl)oxybenzene is sourced from PubChem (CID 81332358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).