1-(bromomethyl)-5-chloro-2-(3-ethylsulfonylpropoxy)-3-methoxybenzene

C13H18BrClO4S — CID 104666435

IUPAC1-(bromomethyl)-5-chloro-2-(3-ethylsulfonylpropoxy)-3-methoxybenzene
SMILESCCS(=O)(=O)CCCOc1c(CBr)cc(Cl)cc1OC
InChIInChI=1S/C13H18BrClO4S/c1-3-20(16,17)6-4-5-19-13-10(9-14)7-11(15)8-12(13)18-2/h7-8H,3-6,9H2,1-2H3
InChIKeyFGQKGJBJOVIJGK-UHFFFAOYSA-N
MW385.71 g/mol
LogP3.45
Rot. Bonds8

About 1-(bromomethyl)-5-chloro-2-(3-ethylsulfonylpropoxy)-3-methoxybenzene

1-(bromomethyl)-5-chloro-2-(3-ethylsulfonylpropoxy)-3-methoxybenzene (PubChem CID 104666435) has the molecular formula C13H18BrClO4S and a molecular weight of 385.71 g/mol. Its IUPAC name is 1-(bromomethyl)-5-chloro-2-(3-ethylsulfonylpropoxy)-3-methoxybenzene.

Molecular Properties

Compound Name1-(bromomethyl)-5-chloro-2-(3-ethylsulfonylpropoxy)-3-methoxybenzene
PubChem CID104666435
Molecular FormulaC13H18BrClO4S
Molecular Weight385.71 g/mol
Exact Mass383.98
IUPAC Name1-(bromomethyl)-5-chloro-2-(3-ethylsulfonylpropoxy)-3-methoxybenzene
SMILESCCS(=O)(=O)CCCOc1c(CBr)cc(Cl)cc1OC
InChIInChI=1S/C13H18BrClO4S/c1-3-20(16,17)6-4-5-19-13-10(9-14)7-11(15)8-12(13)18-2/h7-8H,3-6,9H2,1-2H3
InChIKeyFGQKGJBJOVIJGK-UHFFFAOYSA-N
XLogP3.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.71
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(bromomethyl)-5-chloro-2-hexoxy-3-methoxybenzene
CID 113438868
5-chloro-1-(chloromethyl)-2-(2-ethylsulfonylethoxy)-3-methoxybenzene
CID 104666222
[5-chloro-2-(2-ethylsulfonylethoxy)-3-methoxyphenyl]methanol
CID 104666078
5-chloro-2-(2-ethylsulfonylethoxy)-3-methoxybenzaldehyde
CID 104665382
(5-chloro-3-methoxy-2-pentoxyphenyl)methanol
CID 113438830
5-(bromomethyl)-2-(3-ethylsulfonylpropoxy)-1,3-difluorobenzene
CID 79888367
(5-chloro-2-hexoxy-3-methoxyphenyl)methanamine
CID 104664304
N-[[3,5-dichloro-2-(3-ethylsulfonylpropoxy)phenyl]methyl]ethanamine
CID 65094121
1-(5-chloro-3-methoxy-2-propoxyphenyl)propan-2-amine
CID 104666968
1-(5-chloro-2-hexoxy-3-methoxyphenyl)propan-2-amine
CID 104667028
2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]ethanol
CID 104666066
N-[[5-chloro-3-methoxy-2-(2-methylsulfonylethoxy)phenyl]methyl]cyclopropanamine
CID 104664947

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-5-chloro-2-(3-ethylsulfonylpropoxy)-3-methoxybenzene?
The IUPAC name of 1-(bromomethyl)-5-chloro-2-(3-ethylsulfonylpropoxy)-3-methoxybenzene (CID 104666435) is 1-(bromomethyl)-5-chloro-2-(3-ethylsulfonylpropoxy)-3-methoxybenzene.
What is the SMILES notation for 1-(bromomethyl)-5-chloro-2-(3-ethylsulfonylpropoxy)-3-methoxybenzene?
The canonical SMILES for 1-(bromomethyl)-5-chloro-2-(3-ethylsulfonylpropoxy)-3-methoxybenzene is CCS(=O)(=O)CCCOc1c(CBr)cc(Cl)cc1OC.
What is the InChIKey of 1-(bromomethyl)-5-chloro-2-(3-ethylsulfonylpropoxy)-3-methoxybenzene?
The InChIKey is FGQKGJBJOVIJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClO4S/c1-3-20(16,17)6-4-5-19-13-10(9-14)7-11(15)8-12(13)18-2/h7-8H,3-6,9H2,1-2H3.
What are the key properties of 1-(bromomethyl)-5-chloro-2-(3-ethylsulfonylpropoxy)-3-methoxybenzene?
1-(bromomethyl)-5-chloro-2-(3-ethylsulfonylpropoxy)-3-methoxybenzene has a molecular weight of 385.71 g/mol, XLogP of 3.45, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-5-chloro-2-(3-ethylsulfonylpropoxy)-3-methoxybenzene is sourced from PubChem (CID 104666435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).