1,3-dibromo-5-(bromomethyl)-2-(3-methylsulfonylpropoxy)benzene

C11H13Br3O3S — CID 107745698

IUPAC1,3-dibromo-5-(bromomethyl)-2-(3-methylsulfonylpropoxy)benzene
SMILESCS(=O)(=O)CCCOc1c(Br)cc(CBr)cc1Br
InChIInChI=1S/C11H13Br3O3S/c1-18(15,16)4-2-3-17-11-9(13)5-8(7-12)6-10(11)14/h5-6H,2-4,7H2,1H3
InChIKeyBZWMVZQDOIZRLV-UHFFFAOYSA-N
MW465.00 g/mol
LogP3.92
Rot. Bonds6

About 1,3-dibromo-5-(bromomethyl)-2-(3-methylsulfonylpropoxy)benzene

1,3-dibromo-5-(bromomethyl)-2-(3-methylsulfonylpropoxy)benzene (PubChem CID 107745698) has the molecular formula C11H13Br3O3S and a molecular weight of 465.00 g/mol. Its IUPAC name is 1,3-dibromo-5-(bromomethyl)-2-(3-methylsulfonylpropoxy)benzene.

Molecular Properties

Compound Name1,3-dibromo-5-(bromomethyl)-2-(3-methylsulfonylpropoxy)benzene
PubChem CID107745698
Molecular FormulaC11H13Br3O3S
Molecular Weight465.00 g/mol
Exact Mass461.81
IUPAC Name1,3-dibromo-5-(bromomethyl)-2-(3-methylsulfonylpropoxy)benzene
SMILESCS(=O)(=O)CCCOc1c(Br)cc(CBr)cc1Br
InChIInChI=1S/C11H13Br3O3S/c1-18(15,16)4-2-3-17-11-9(13)5-8(7-12)6-10(11)14/h5-6H,2-4,7H2,1H3
InChIKeyBZWMVZQDOIZRLV-UHFFFAOYSA-N
XLogP3.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.00
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-bromo-5-fluoro-3-methyl-2-(3-methylsulfonylpropoxy)benzene
CID 99842377
3-bromo-5-methoxy-4-(3-methylsulfonylpropoxy)benzoic acid
CID 63191880
5-(bromomethyl)-2-(3-ethylsulfonylpropoxy)-1,3-difluorobenzene
CID 79888367
[3-chloro-5-methoxy-4-(3-methylsulfonylpropoxy)phenyl]methanamine
CID 63191093
N-[[3-bromo-4-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63190499
2-(bromomethyl)-4-fluoro-1-(3-methylsulfonylpropoxy)benzene
CID 107699042
[5-bromo-3-methyl-2-(3-methylsulfonylpropoxy)phenyl]methanamine
CID 112619833
1,3,5-trichloro-2-(4-methylsulfonylbutoxy)benzene
CID 71968632
1-bromo-2-methyl-4-(3-methylsulfonylpropoxy)benzene
CID 81301844
1-[3-bromo-5-methoxy-4-(2-methylsulfonylethoxy)phenyl]butan-2-amine
CID 60916224
1,3-dibromo-5-(chloromethyl)-2-(2-propylsulfonylethoxy)benzene
CID 107745574
1-bromo-3-(bromomethyl)-2-(2-methylsulfonylethoxy)benzene
CID 61392210

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-5-(bromomethyl)-2-(3-methylsulfonylpropoxy)benzene?
The IUPAC name of 1,3-dibromo-5-(bromomethyl)-2-(3-methylsulfonylpropoxy)benzene (CID 107745698) is 1,3-dibromo-5-(bromomethyl)-2-(3-methylsulfonylpropoxy)benzene.
What is the SMILES notation for 1,3-dibromo-5-(bromomethyl)-2-(3-methylsulfonylpropoxy)benzene?
The canonical SMILES for 1,3-dibromo-5-(bromomethyl)-2-(3-methylsulfonylpropoxy)benzene is CS(=O)(=O)CCCOc1c(Br)cc(CBr)cc1Br.
What is the InChIKey of 1,3-dibromo-5-(bromomethyl)-2-(3-methylsulfonylpropoxy)benzene?
The InChIKey is BZWMVZQDOIZRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br3O3S/c1-18(15,16)4-2-3-17-11-9(13)5-8(7-12)6-10(11)14/h5-6H,2-4,7H2,1H3.
What are the key properties of 1,3-dibromo-5-(bromomethyl)-2-(3-methylsulfonylpropoxy)benzene?
1,3-dibromo-5-(bromomethyl)-2-(3-methylsulfonylpropoxy)benzene has a molecular weight of 465.00 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-5-(bromomethyl)-2-(3-methylsulfonylpropoxy)benzene is sourced from PubChem (CID 107745698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).