3-bromo-4-(bromomethylsulfonyl)hexane

C7H14Br2O2S — CID 13172728

IUPAC3-bromo-4-(bromomethylsulfonyl)hexane
SMILESCCC(Br)C(CC)S(=O)(=O)CBr
InChIInChI=1S/C7H14Br2O2S/c1-3-6(9)7(4-2)12(10,11)5-8/h6-7H,3-5H2,1-2H3
InChIKeyYFNARACKSSULMX-UHFFFAOYSA-N
MW322.06 g/mol
LogP2.71
Rot. Bonds5

About 3-bromo-4-(bromomethylsulfonyl)hexane

3-bromo-4-(bromomethylsulfonyl)hexane (PubChem CID 13172728) has the molecular formula C7H14Br2O2S and a molecular weight of 322.06 g/mol. Its IUPAC name is 3-bromo-4-(bromomethylsulfonyl)hexane.

Molecular Properties

Compound Name3-bromo-4-(bromomethylsulfonyl)hexane
PubChem CID13172728
Molecular FormulaC7H14Br2O2S
Molecular Weight322.06 g/mol
Exact Mass319.91
IUPAC Name3-bromo-4-(bromomethylsulfonyl)hexane
SMILESCCC(Br)C(CC)S(=O)(=O)CBr
InChIInChI=1S/C7H14Br2O2S/c1-3-6(9)7(4-2)12(10,11)5-8/h6-7H,3-5H2,1-2H3
InChIKeyYFNARACKSSULMX-UHFFFAOYSA-N
XLogP2.71
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.06
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Bromo-3-methanesulfonylpropane
CID 51892082
1-Bromo-4-methanesulfonylbutane
CID 54379860
1-Bromo-5-(ethanesulfonyl)pentane
CID 64208737
1-Bromo-3-methanesulfonylbutane
CID 165604524
2-Bromo-1-(bromomethylsulfonyl)octane
CID 13172731
2-Bromoheptyl bromomethyl sulfone
CID 20240590
2,3-Dibromopropyl sulfone
CID 119092697
2-Bromo-1-methylsulfonylpropane
CID 59937900
1,2-Dibromo-3-methylsulfonylpropane
CID 12817184
1,2-Dibromoethyl butyl sulfone
CID 12749391
2,3-Dibromo-2-methyl-1lambda~6~-thiolane-1,1-dione
CID 14090925
2,5-Bis(bromomethyl)thiolane 1,1-dioxide
CID 73073732

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(bromomethylsulfonyl)hexane?
The IUPAC name of 3-bromo-4-(bromomethylsulfonyl)hexane (CID 13172728) is 3-bromo-4-(bromomethylsulfonyl)hexane.
What is the SMILES notation for 3-bromo-4-(bromomethylsulfonyl)hexane?
The canonical SMILES for 3-bromo-4-(bromomethylsulfonyl)hexane is CCC(Br)C(CC)S(=O)(=O)CBr.
What is the InChIKey of 3-bromo-4-(bromomethylsulfonyl)hexane?
The InChIKey is YFNARACKSSULMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14Br2O2S/c1-3-6(9)7(4-2)12(10,11)5-8/h6-7H,3-5H2,1-2H3.
What are the key properties of 3-bromo-4-(bromomethylsulfonyl)hexane?
3-bromo-4-(bromomethylsulfonyl)hexane has a molecular weight of 322.06 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(bromomethylsulfonyl)hexane is sourced from PubChem (CID 13172728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).