1-bromo-3-(cyclohexylmethylsulfonyl)benzene

C13H17BrO2S — CID 67130389

IUPAC1-bromo-3-(cyclohexylmethylsulfonyl)benzene
SMILESO=S(=O)(CC1CCCCC1)c1cccc(Br)c1
InChIInChI=1S/C13H17BrO2S/c14-12-7-4-8-13(9-12)17(15,16)10-11-5-2-1-3-6-11/h4,7-9,11H,1-3,5-6,10H2
InChIKeyREUCXFRXDCRSSW-UHFFFAOYSA-N
MW317.25 g/mol
LogP3.80
Rot. Bonds3

About 1-bromo-3-(cyclohexylmethylsulfonyl)benzene

1-bromo-3-(cyclohexylmethylsulfonyl)benzene (PubChem CID 67130389) has the molecular formula C13H17BrO2S and a molecular weight of 317.25 g/mol. Its IUPAC name is 1-bromo-3-(cyclohexylmethylsulfonyl)benzene.

Molecular Properties

Compound Name1-bromo-3-(cyclohexylmethylsulfonyl)benzene
PubChem CID67130389
Molecular FormulaC13H17BrO2S
Molecular Weight317.25 g/mol
Exact Mass316.01
IUPAC Name1-bromo-3-(cyclohexylmethylsulfonyl)benzene
SMILESO=S(=O)(CC1CCCCC1)c1cccc(Br)c1
InChIInChI=1S/C13H17BrO2S/c14-12-7-4-8-13(9-12)17(15,16)10-11-5-2-1-3-6-11/h4,7-9,11H,1-3,5-6,10H2
InChIKeyREUCXFRXDCRSSW-UHFFFAOYSA-N
XLogP3.80
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 138986033
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tert-butyl (3S)-3-[(3-bromophenyl)sulfonylmethyl]piperidine-1-carboxylate
CID 166001439
4-amino-1-[3-(cyclohexylmethylsulfonyl)phenyl]butan-2-one
CID 67130265
4-[2-(3-bromophenyl)sulfonylethyl]piperidine
CID 57195394
3-bromo-N-[(4-ethylcyclohexyl)methyl]benzenesulfonamide
CID 63422973
2-[2-(3-bromophenyl)sulfonylethyl]cyclopentan-1-amine
CID 79581656
4-bromo-2-(cyclohexylmethylsulfonyl)benzoic acid
CID 115382147
2-[2-(3-bromophenyl)sulfonylethyl]-1,3-dioxane
CID 66473772
2-[3-(3-bromophenyl)sulfonylpropoxy]oxane
CID 68669301
2-(3-bromophenyl)sulfonyl-1-(oxolan-3-yl)ethanone
CID 104756164

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(cyclohexylmethylsulfonyl)benzene?
The IUPAC name of 1-bromo-3-(cyclohexylmethylsulfonyl)benzene (CID 67130389) is 1-bromo-3-(cyclohexylmethylsulfonyl)benzene.
What is the SMILES notation for 1-bromo-3-(cyclohexylmethylsulfonyl)benzene?
The canonical SMILES for 1-bromo-3-(cyclohexylmethylsulfonyl)benzene is O=S(=O)(CC1CCCCC1)c1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-(cyclohexylmethylsulfonyl)benzene?
The InChIKey is REUCXFRXDCRSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2S/c14-12-7-4-8-13(9-12)17(15,16)10-11-5-2-1-3-6-11/h4,7-9,11H,1-3,5-6,10H2.
What are the key properties of 1-bromo-3-(cyclohexylmethylsulfonyl)benzene?
1-bromo-3-(cyclohexylmethylsulfonyl)benzene has a molecular weight of 317.25 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(cyclohexylmethylsulfonyl)benzene is sourced from PubChem (CID 67130389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).