4-bromo-1-(3-ethylsulfonylpropyl)-2-methoxybenzene

C12H17BrO3S — CID 75503099

IUPAC4-bromo-1-(3-ethylsulfonylpropyl)-2-methoxybenzene
SMILESCCS(=O)(=O)CCCc1ccc(Br)cc1OC
InChIInChI=1S/C12H17BrO3S/c1-3-17(14,15)8-4-5-10-6-7-11(13)9-12(10)16-2/h6-7,9H,3-5,8H2,1-2H3
InChIKeyXYYZHFCLPNRRGP-UHFFFAOYSA-N
MW321.24 g/mol
LogP2.83
Rot. Bonds6

About 4-bromo-1-(3-ethylsulfonylpropyl)-2-methoxybenzene

4-bromo-1-(3-ethylsulfonylpropyl)-2-methoxybenzene (PubChem CID 75503099) has the molecular formula C12H17BrO3S and a molecular weight of 321.24 g/mol. Its IUPAC name is 4-bromo-1-(3-ethylsulfonylpropyl)-2-methoxybenzene.

Molecular Properties

Compound Name4-bromo-1-(3-ethylsulfonylpropyl)-2-methoxybenzene
PubChem CID75503099
Molecular FormulaC12H17BrO3S
Molecular Weight321.24 g/mol
Exact Mass320.01
IUPAC Name4-bromo-1-(3-ethylsulfonylpropyl)-2-methoxybenzene
SMILESCCS(=O)(=O)CCCc1ccc(Br)cc1OC
InChIInChI=1S/C12H17BrO3S/c1-3-17(14,15)8-4-5-10-6-7-11(13)9-12(10)16-2/h6-7,9H,3-5,8H2,1-2H3
InChIKeyXYYZHFCLPNRRGP-UHFFFAOYSA-N
XLogP2.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.24
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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N-[3-(4-bromo-2-methoxyphenyl)propyl]-2-hydroxyacetamide
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4-bromo-1-chloro-2-(3-ethylsulfonylpropoxy)benzene
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4-bromo-2-[4-(5-bromo-2-methoxyphenyl)butyl]-1-methoxybenzene
CID 10693794
4-bromo-1-(ethoxymethyl)-2-methoxybenzene
CID 117219856
4-[3-(4-bromo-2-methoxyphenyl)propylcarbamoylamino]butanoic acid
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4-bromo-1-(ethylsulfanylmethyl)-2-methoxybenzene
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(3-ethylsulfonylpropyl)-2-methoxybenzene?
The IUPAC name of 4-bromo-1-(3-ethylsulfonylpropyl)-2-methoxybenzene (CID 75503099) is 4-bromo-1-(3-ethylsulfonylpropyl)-2-methoxybenzene.
What is the SMILES notation for 4-bromo-1-(3-ethylsulfonylpropyl)-2-methoxybenzene?
The canonical SMILES for 4-bromo-1-(3-ethylsulfonylpropyl)-2-methoxybenzene is CCS(=O)(=O)CCCc1ccc(Br)cc1OC.
What is the InChIKey of 4-bromo-1-(3-ethylsulfonylpropyl)-2-methoxybenzene?
The InChIKey is XYYZHFCLPNRRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO3S/c1-3-17(14,15)8-4-5-10-6-7-11(13)9-12(10)16-2/h6-7,9H,3-5,8H2,1-2H3.
What are the key properties of 4-bromo-1-(3-ethylsulfonylpropyl)-2-methoxybenzene?
4-bromo-1-(3-ethylsulfonylpropyl)-2-methoxybenzene has a molecular weight of 321.24 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(3-ethylsulfonylpropyl)-2-methoxybenzene is sourced from PubChem (CID 75503099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).