1-bromo-3-(4-methylsulfonylcyclohexyl)benzene

C13H17BrO2S — CID 138533525

IUPAC1-bromo-3-(4-methylsulfonylcyclohexyl)benzene
SMILESCS(=O)(=O)C1CCC(c2cccc(Br)c2)CC1
InChIInChI=1S/C13H17BrO2S/c1-17(15,16)13-7-5-10(6-8-13)11-3-2-4-12(14)9-11/h2-4,9-10,13H,5-8H2,1H3
InChIKeyGTRHIJGVRGWUPV-UHFFFAOYSA-N
MW317.25 g/mol
LogP3.52
Rot. Bonds2

About 1-bromo-3-(4-methylsulfonylcyclohexyl)benzene

1-bromo-3-(4-methylsulfonylcyclohexyl)benzene (PubChem CID 138533525) has the molecular formula C13H17BrO2S and a molecular weight of 317.25 g/mol. Its IUPAC name is 1-bromo-3-(4-methylsulfonylcyclohexyl)benzene.

Molecular Properties

Compound Name1-bromo-3-(4-methylsulfonylcyclohexyl)benzene
PubChem CID138533525
Molecular FormulaC13H17BrO2S
Molecular Weight317.25 g/mol
Exact Mass316.01
IUPAC Name1-bromo-3-(4-methylsulfonylcyclohexyl)benzene
SMILESCS(=O)(=O)C1CCC(c2cccc(Br)c2)CC1
InChIInChI=1S/C13H17BrO2S/c1-17(15,16)13-7-5-10(6-8-13)11-3-2-4-12(14)9-11/h2-4,9-10,13H,5-8H2,1H3
InChIKeyGTRHIJGVRGWUPV-UHFFFAOYSA-N
XLogP3.52
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(4-methylsulfonylcyclohexyl)benzene?
The IUPAC name of 1-bromo-3-(4-methylsulfonylcyclohexyl)benzene (CID 138533525) is 1-bromo-3-(4-methylsulfonylcyclohexyl)benzene.
What is the SMILES notation for 1-bromo-3-(4-methylsulfonylcyclohexyl)benzene?
The canonical SMILES for 1-bromo-3-(4-methylsulfonylcyclohexyl)benzene is CS(=O)(=O)C1CCC(c2cccc(Br)c2)CC1.
What is the InChIKey of 1-bromo-3-(4-methylsulfonylcyclohexyl)benzene?
The InChIKey is GTRHIJGVRGWUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2S/c1-17(15,16)13-7-5-10(6-8-13)11-3-2-4-12(14)9-11/h2-4,9-10,13H,5-8H2,1H3.
What are the key properties of 1-bromo-3-(4-methylsulfonylcyclohexyl)benzene?
1-bromo-3-(4-methylsulfonylcyclohexyl)benzene has a molecular weight of 317.25 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(4-methylsulfonylcyclohexyl)benzene is sourced from PubChem (CID 138533525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).