1,3-dibromo-5-(chloromethyl)-2-(2-propylsulfonylethoxy)benzene

C12H15Br2ClO3S — CID 107745574

IUPAC1,3-dibromo-5-(chloromethyl)-2-(2-propylsulfonylethoxy)benzene
SMILESCCCS(=O)(=O)CCOc1c(Br)cc(CCl)cc1Br
InChIInChI=1S/C12H15Br2ClO3S/c1-2-4-19(16,17)5-3-18-12-10(13)6-9(8-15)7-11(12)14/h6-7H,2-5,8H2,1H3
InChIKeyMVSHREIWLQWQIO-UHFFFAOYSA-N
MW434.58 g/mol
LogP4.15
Rot. Bonds7

About 1,3-dibromo-5-(chloromethyl)-2-(2-propylsulfonylethoxy)benzene

1,3-dibromo-5-(chloromethyl)-2-(2-propylsulfonylethoxy)benzene (PubChem CID 107745574) has the molecular formula C12H15Br2ClO3S and a molecular weight of 434.58 g/mol. Its IUPAC name is 1,3-dibromo-5-(chloromethyl)-2-(2-propylsulfonylethoxy)benzene.

Molecular Properties

Compound Name1,3-dibromo-5-(chloromethyl)-2-(2-propylsulfonylethoxy)benzene
PubChem CID107745574
Molecular FormulaC12H15Br2ClO3S
Molecular Weight434.58 g/mol
Exact Mass431.88
IUPAC Name1,3-dibromo-5-(chloromethyl)-2-(2-propylsulfonylethoxy)benzene
SMILESCCCS(=O)(=O)CCOc1c(Br)cc(CCl)cc1Br
InChIInChI=1S/C12H15Br2ClO3S/c1-2-4-19(16,17)5-3-18-12-10(13)6-9(8-15)7-11(12)14/h6-7H,2-5,8H2,1H3
InChIKeyMVSHREIWLQWQIO-UHFFFAOYSA-N
XLogP4.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 54.15
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

5-(chloromethyl)-1,3-dimethyl-2-(2-propylsulfonylethoxy)benzene
CID 106726480
1-(chloromethyl)-3-fluoro-5-(2-propylsulfonylethoxy)benzene
CID 106726635
1-(chloromethyl)-4-(2-propylsulfonylethoxy)benzene
CID 106726467
3-bromo-5-fluoro-2-(2-propylsulfonylethoxy)aniline
CID 106721656
5-bromo-3-chloro-2-(2-propylsulfonylethoxy)benzenesulfonamide
CID 106726837
3,5-dibromo-4-(2-ethylsulfonylethoxy)benzenesulfonyl chloride
CID 61057682
1-(chloromethyl)-3-methyl-2-(2-propylsulfonylethoxy)benzene
CID 106726612
N-[[3-bromo-4-(2-propylsulfonylethoxy)phenyl]methyl]ethanamine
CID 106722196
[3,5-dimethyl-4-(2-propylsulfonylethoxy)phenyl]methanamine
CID 106721606
1,3-dibromo-5-(chloromethyl)-2-(3,3-dimethylbutoxy)benzene
CID 107745345
1-(bromomethyl)-4-(2-propylsulfonylethoxy)benzene
CID 106726492
2-bromo-4-(chloromethyl)-1-(2-methylsulfonylethoxy)benzene
CID 63051476

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-5-(chloromethyl)-2-(2-propylsulfonylethoxy)benzene?
The IUPAC name of 1,3-dibromo-5-(chloromethyl)-2-(2-propylsulfonylethoxy)benzene (CID 107745574) is 1,3-dibromo-5-(chloromethyl)-2-(2-propylsulfonylethoxy)benzene.
What is the SMILES notation for 1,3-dibromo-5-(chloromethyl)-2-(2-propylsulfonylethoxy)benzene?
The canonical SMILES for 1,3-dibromo-5-(chloromethyl)-2-(2-propylsulfonylethoxy)benzene is CCCS(=O)(=O)CCOc1c(Br)cc(CCl)cc1Br.
What is the InChIKey of 1,3-dibromo-5-(chloromethyl)-2-(2-propylsulfonylethoxy)benzene?
The InChIKey is MVSHREIWLQWQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2ClO3S/c1-2-4-19(16,17)5-3-18-12-10(13)6-9(8-15)7-11(12)14/h6-7H,2-5,8H2,1H3.
What are the key properties of 1,3-dibromo-5-(chloromethyl)-2-(2-propylsulfonylethoxy)benzene?
1,3-dibromo-5-(chloromethyl)-2-(2-propylsulfonylethoxy)benzene has a molecular weight of 434.58 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-5-(chloromethyl)-2-(2-propylsulfonylethoxy)benzene is sourced from PubChem (CID 107745574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).