1-(bromomethyl)-4-propoxy-2-(2-propylsulfonylethoxy)benzene

C15H23BrO4S — CID 106726532

IUPAC1-(bromomethyl)-4-propoxy-2-(2-propylsulfonylethoxy)benzene
SMILESCCCOc1ccc(CBr)c(OCCS(=O)(=O)CCC)c1
InChIInChI=1S/C15H23BrO4S/c1-3-7-19-14-6-5-13(12-16)15(11-14)20-8-10-21(17,18)9-4-2/h5-6,11H,3-4,7-10,12H2,1-2H3
InChIKeyASXQANRBRHBWRN-UHFFFAOYSA-N
MW379.32 g/mol
LogP3.57
Rot. Bonds10

About 1-(bromomethyl)-4-propoxy-2-(2-propylsulfonylethoxy)benzene

1-(bromomethyl)-4-propoxy-2-(2-propylsulfonylethoxy)benzene (PubChem CID 106726532) has the molecular formula C15H23BrO4S and a molecular weight of 379.32 g/mol. Its IUPAC name is 1-(bromomethyl)-4-propoxy-2-(2-propylsulfonylethoxy)benzene.

Molecular Properties

Compound Name1-(bromomethyl)-4-propoxy-2-(2-propylsulfonylethoxy)benzene
PubChem CID106726532
Molecular FormulaC15H23BrO4S
Molecular Weight379.32 g/mol
Exact Mass378.05
IUPAC Name1-(bromomethyl)-4-propoxy-2-(2-propylsulfonylethoxy)benzene
SMILESCCCOc1ccc(CBr)c(OCCS(=O)(=O)CCC)c1
InChIInChI=1S/C15H23BrO4S/c1-3-7-19-14-6-5-13(12-16)15(11-14)20-8-10-21(17,18)9-4-2/h5-6,11H,3-4,7-10,12H2,1-2H3
InChIKeyASXQANRBRHBWRN-UHFFFAOYSA-N
XLogP3.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.32
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-propoxy-2-(2-propylsulfonylethoxy)phenyl]methanol
CID 106726141
1-(bromomethyl)-2-(2-methoxyethoxy)-4-propoxybenzene
CID 43472455
[4-methoxy-2-(2-propylsulfonylethoxy)phenyl]methanol
CID 106726179
1-(bromomethyl)-4-(2-propylsulfonylethoxy)benzene
CID 106726492
[2-(2-methylsulfonylethoxy)-4-propoxyphenyl]methanamine
CID 60915924
1-(chloromethyl)-2-(2-methylsulfonylethoxy)-4-propoxybenzene
CID 61057924
1-(bromomethyl)-2-cyclopentyloxy-4-propoxybenzene
CID 43472484
2-[2-[2-(bromomethyl)-5-propoxyphenoxy]ethyl]-1-methylimidazole
CID 114528438
(1R)-1-[4-methoxy-2-(2-propylsulfonylethoxy)phenyl]ethanamine
CID 106722435
1-[4-methoxy-2-(2-propylsulfonylethoxy)phenyl]ethanone
CID 106725008
1-[5-methoxy-2-(2-propylsulfonylethoxy)phenyl]propan-2-amine
CID 106728338
1-ethyl-2-(2-propylsulfonylethoxy)benzene
CID 106732626

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-propoxy-2-(2-propylsulfonylethoxy)benzene?
The IUPAC name of 1-(bromomethyl)-4-propoxy-2-(2-propylsulfonylethoxy)benzene (CID 106726532) is 1-(bromomethyl)-4-propoxy-2-(2-propylsulfonylethoxy)benzene.
What is the SMILES notation for 1-(bromomethyl)-4-propoxy-2-(2-propylsulfonylethoxy)benzene?
The canonical SMILES for 1-(bromomethyl)-4-propoxy-2-(2-propylsulfonylethoxy)benzene is CCCOc1ccc(CBr)c(OCCS(=O)(=O)CCC)c1.
What is the InChIKey of 1-(bromomethyl)-4-propoxy-2-(2-propylsulfonylethoxy)benzene?
The InChIKey is ASXQANRBRHBWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrO4S/c1-3-7-19-14-6-5-13(12-16)15(11-14)20-8-10-21(17,18)9-4-2/h5-6,11H,3-4,7-10,12H2,1-2H3.
What are the key properties of 1-(bromomethyl)-4-propoxy-2-(2-propylsulfonylethoxy)benzene?
1-(bromomethyl)-4-propoxy-2-(2-propylsulfonylethoxy)benzene has a molecular weight of 379.32 g/mol, XLogP of 3.57, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-propoxy-2-(2-propylsulfonylethoxy)benzene is sourced from PubChem (CID 106726532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).