1-[2-(bromomethyl)-5-ethylsulfonylpentyl]-2-methoxybenzene

C15H23BrO3S — CID 66041761

IUPAC1-[2-(bromomethyl)-5-ethylsulfonylpentyl]-2-methoxybenzene
SMILESCCS(=O)(=O)CCCC(CBr)Cc1ccccc1OC
InChIInChI=1S/C15H23BrO3S/c1-3-20(17,18)10-6-7-13(12-16)11-14-8-4-5-9-15(14)19-2/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3
InChIKeyQKJWEGBGZXXYGB-UHFFFAOYSA-N
MW363.32 g/mol
LogP3.46
Rot. Bonds9

About 1-[2-(bromomethyl)-5-ethylsulfonylpentyl]-2-methoxybenzene

1-[2-(bromomethyl)-5-ethylsulfonylpentyl]-2-methoxybenzene (PubChem CID 66041761) has the molecular formula C15H23BrO3S and a molecular weight of 363.32 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-5-ethylsulfonylpentyl]-2-methoxybenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-5-ethylsulfonylpentyl]-2-methoxybenzene
PubChem CID66041761
Molecular FormulaC15H23BrO3S
Molecular Weight363.32 g/mol
Exact Mass362.06
IUPAC Name1-[2-(bromomethyl)-5-ethylsulfonylpentyl]-2-methoxybenzene
SMILESCCS(=O)(=O)CCCC(CBr)Cc1ccccc1OC
InChIInChI=1S/C15H23BrO3S/c1-3-20(17,18)10-6-7-13(12-16)11-14-8-4-5-9-15(14)19-2/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3
InChIKeyQKJWEGBGZXXYGB-UHFFFAOYSA-N
XLogP3.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.32
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(bromomethyl)-4-methylsulfonylbutyl]-2-methoxybenzene
CID 66041153
1-[2-(bromomethyl)-5-methylhexyl]-2-methoxybenzene
CID 66041959
4-ethylsulfonyl-1-(2-methoxyphenyl)butan-2-amine
CID 65017667
1-(2-ethylhexyl)-2-methoxybenzene
CID 160716483
1-[2-(chloromethyl)-4-propylsulfonylbutyl]-2-methoxybenzene
CID 106734545
2-[(2-methoxyphenyl)methyl]-4-propylsulfonylbutan-1-ol
CID 106734391
2-[(2-methoxyphenyl)methyl]-4-propylsulfonylbutan-1-amine
CID 106729586
[2-(bromomethyl)-3-(2-methoxyphenyl)propyl]-trimethylsilane
CID 106324211
4-ethylsulfonyl-1-(2-methoxyphenyl)butan-1-ol
CID 65097851
1-bromo-2-(bromomethyl)-5-ethylsulfonylpentane
CID 79453948
2-[(2-bromophenyl)methyl]-5-ethylsulfonylpentan-1-ol
CID 66039051
2-[4-(bromomethyl)-5-(2-methoxyphenyl)pentyl]oxolane
CID 66042561

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-5-ethylsulfonylpentyl]-2-methoxybenzene?
The IUPAC name of 1-[2-(bromomethyl)-5-ethylsulfonylpentyl]-2-methoxybenzene (CID 66041761) is 1-[2-(bromomethyl)-5-ethylsulfonylpentyl]-2-methoxybenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-5-ethylsulfonylpentyl]-2-methoxybenzene?
The canonical SMILES for 1-[2-(bromomethyl)-5-ethylsulfonylpentyl]-2-methoxybenzene is CCS(=O)(=O)CCCC(CBr)Cc1ccccc1OC.
What is the InChIKey of 1-[2-(bromomethyl)-5-ethylsulfonylpentyl]-2-methoxybenzene?
The InChIKey is QKJWEGBGZXXYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrO3S/c1-3-20(17,18)10-6-7-13(12-16)11-14-8-4-5-9-15(14)19-2/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)-5-ethylsulfonylpentyl]-2-methoxybenzene?
1-[2-(bromomethyl)-5-ethylsulfonylpentyl]-2-methoxybenzene has a molecular weight of 363.32 g/mol, XLogP of 3.46, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-5-ethylsulfonylpentyl]-2-methoxybenzene is sourced from PubChem (CID 66041761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).