[3-(bromomethyl)-6-ethylsulfonylhexan-3-yl]benzene

C15H23BrO2S — CID 66050254

IUPAC[3-(bromomethyl)-6-ethylsulfonylhexan-3-yl]benzene
SMILESCCC(CBr)(CCCS(=O)(=O)CC)c1ccccc1
InChIInChI=1S/C15H23BrO2S/c1-3-15(13-16,14-9-6-5-7-10-14)11-8-12-19(17,18)4-2/h5-7,9-10H,3-4,8,11-13H2,1-2H3
InChIKeyASUVDSTYFRBCMG-UHFFFAOYSA-N
MW347.32 g/mol
LogP3.94
Rot. Bonds8

About [3-(bromomethyl)-6-ethylsulfonylhexan-3-yl]benzene

[3-(bromomethyl)-6-ethylsulfonylhexan-3-yl]benzene (PubChem CID 66050254) has the molecular formula C15H23BrO2S and a molecular weight of 347.32 g/mol. Its IUPAC name is [3-(bromomethyl)-6-ethylsulfonylhexan-3-yl]benzene.

Molecular Properties

Compound Name[3-(bromomethyl)-6-ethylsulfonylhexan-3-yl]benzene
PubChem CID66050254
Molecular FormulaC15H23BrO2S
Molecular Weight347.32 g/mol
Exact Mass346.06
IUPAC Name[3-(bromomethyl)-6-ethylsulfonylhexan-3-yl]benzene
SMILESCCC(CBr)(CCCS(=O)(=O)CC)c1ccccc1
InChIInChI=1S/C15H23BrO2S/c1-3-15(13-16,14-9-6-5-7-10-14)11-8-12-19(17,18)4-2/h5-7,9-10H,3-4,8,11-13H2,1-2H3
InChIKeyASUVDSTYFRBCMG-UHFFFAOYSA-N
XLogP3.94
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(3-ethylsulfonylpropyl)-2-phenylpropane-1,3-diol
CID 79449954
N,2-diethyl-5-ethylsulfonyl-2-phenylpentan-1-amine
CID 65096866
1-[1-bromo-2-(bromomethyl)-4-ethylsulfonylbutan-2-yl]-4-methylbenzene
CID 79455970
[3-(bromomethyl)-1-(2-methylpropoxy)pentan-3-yl]benzene
CID 106459607
1-chloro-2-[1-chloro-2-(chloromethyl)-5-ethylsulfonylpentan-2-yl]benzene
CID 79453920
6-methylsulfonyl-3-phenylhexan-3-ol
CID 65146576
5-ethylsulfonyl-2-methyl-1-phenylpentan-2-amine
CID 65098048
2-ethyl-N-methyl-2-phenylbutan-1-amine
CID 62596018
2-ethyl-N-methyl-2,5-diphenylpentan-1-amine
CID 63508294
4-(bromomethyl)-4-ethyl-1-ethylsulfonyloctane
CID 66048272
2-ethyl-2-phenylnonan-1-ol
CID 66057887
2-ethyl-2-phenyldecan-1-ol
CID 66058928

Frequently Asked Questions

What is the IUPAC name of [3-(bromomethyl)-6-ethylsulfonylhexan-3-yl]benzene?
The IUPAC name of [3-(bromomethyl)-6-ethylsulfonylhexan-3-yl]benzene (CID 66050254) is [3-(bromomethyl)-6-ethylsulfonylhexan-3-yl]benzene.
What is the SMILES notation for [3-(bromomethyl)-6-ethylsulfonylhexan-3-yl]benzene?
The canonical SMILES for [3-(bromomethyl)-6-ethylsulfonylhexan-3-yl]benzene is CCC(CBr)(CCCS(=O)(=O)CC)c1ccccc1.
What is the InChIKey of [3-(bromomethyl)-6-ethylsulfonylhexan-3-yl]benzene?
The InChIKey is ASUVDSTYFRBCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrO2S/c1-3-15(13-16,14-9-6-5-7-10-14)11-8-12-19(17,18)4-2/h5-7,9-10H,3-4,8,11-13H2,1-2H3.
What are the key properties of [3-(bromomethyl)-6-ethylsulfonylhexan-3-yl]benzene?
[3-(bromomethyl)-6-ethylsulfonylhexan-3-yl]benzene has a molecular weight of 347.32 g/mol, XLogP of 3.94, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(bromomethyl)-6-ethylsulfonylhexan-3-yl]benzene is sourced from PubChem (CID 66050254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).