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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Related Compounds

1-bromo-3-cyclohexyloxy-5-fluorobenzene
CID 81332187
5-fluoro-2-(3-methylsulfonylcyclohexyl)oxybenzoic acid
CID 115297907
4-(3-bromo-5-fluorophenoxy)piperidine
CID 81332214
(4-bromo-2,6-difluorophenyl)-(3-methylsulfonylcyclohexyl)methanone
CID 115785925
(1S)-1-[4-bromo-2-(3-methylsulfonylcyclohexyl)oxyphenyl]ethanamine
CID 102946952
[3,5-dibromo-4-(3-methylsulfonylcyclohexyl)oxyphenyl]methanol
CID 107738776
1-bromo-3-cyclohex-2-en-1-yloxy-5-fluorobenzene
CID 114620042
2-bromo-1,3-dimethyl-5-(3-methylsulfonylcyclobutyl)oxybenzene
CID 118086779
trans-(1S,2S)-2-(3-bromo-5-fluorophenoxy)cyclopentan-1-ol
CID 102735545
3-(3-bromo-5-fluorophenoxy)thiolane 1,1-dioxide
CID 81331541
1-bromo-3-cyclopentyloxy-5-methylbenzene
CID 82184335
1-[3-fluoro-4-(3-methylsulfonylcyclohexyl)oxyphenyl]-N-methylmethanamine
CID 107686626

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).