2-bromo-1-(bromomethylsulfonyl)octane

C9H18Br2O2S — CID 13172731

IUPAC2-bromo-1-(bromomethylsulfonyl)octane
SMILESCCCCCCC(Br)CS(=O)(=O)CBr
InChIInChI=1S/C9H18Br2O2S/c1-2-3-4-5-6-9(11)7-14(12,13)8-10/h9H,2-8H2,1H3
InChIKeyVGRDGLMKTMKVSZ-UHFFFAOYSA-N
MW350.12 g/mol
LogP3.49
Rot. Bonds8

About 2-bromo-1-(bromomethylsulfonyl)octane

2-bromo-1-(bromomethylsulfonyl)octane (PubChem CID 13172731) has the molecular formula C9H18Br2O2S and a molecular weight of 350.12 g/mol. Its IUPAC name is 2-bromo-1-(bromomethylsulfonyl)octane.

Molecular Properties

Compound Name2-bromo-1-(bromomethylsulfonyl)octane
PubChem CID13172731
Molecular FormulaC9H18Br2O2S
Molecular Weight350.12 g/mol
Exact Mass347.94
IUPAC Name2-bromo-1-(bromomethylsulfonyl)octane
SMILESCCCCCCC(Br)CS(=O)(=O)CBr
InChIInChI=1S/C9H18Br2O2S/c1-2-3-4-5-6-9(11)7-14(12,13)8-10/h9H,2-8H2,1H3
InChIKeyVGRDGLMKTMKVSZ-UHFFFAOYSA-N
XLogP3.49
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.12
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-Bromo-1-(octylsulfonyl)ethane
CID 4376159
2-Bromoheptyl bromomethyl sulfone
CID 20240590
1-[(3-Bromopropyl)sulfonyl]octane
CID 12518305
4-Bromobutyl octyl sulfone
CID 12518319
1,2-Dibromoethyl decyl sulfone
CID 13521810
2-Bromo-1-(bromomethylsulfonyl)-2-methyloctane
CID 13658483
3-Nonyl 2-bromooctyl sulfone
CID 129666740
2-Bromohexyl bromomethyl sulfone
CID 129748188
2-Bromopropyl octyl sulfone
CID 129811152
2-Bromo-1,1-difluoro-1-methylsulfonylnonane
CID 86233117
3-Bromo-4-(bromomethylsulfonyl)hexane
CID 13172728
3-Bromo-2-(bromomethylsulfonyl)octane
CID 13172732

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(bromomethylsulfonyl)octane?
The IUPAC name of 2-bromo-1-(bromomethylsulfonyl)octane (CID 13172731) is 2-bromo-1-(bromomethylsulfonyl)octane.
What is the SMILES notation for 2-bromo-1-(bromomethylsulfonyl)octane?
The canonical SMILES for 2-bromo-1-(bromomethylsulfonyl)octane is CCCCCCC(Br)CS(=O)(=O)CBr.
What is the InChIKey of 2-bromo-1-(bromomethylsulfonyl)octane?
The InChIKey is VGRDGLMKTMKVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18Br2O2S/c1-2-3-4-5-6-9(11)7-14(12,13)8-10/h9H,2-8H2,1H3.
What are the key properties of 2-bromo-1-(bromomethylsulfonyl)octane?
2-bromo-1-(bromomethylsulfonyl)octane has a molecular weight of 350.12 g/mol, XLogP of 3.49, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(bromomethylsulfonyl)octane is sourced from PubChem (CID 13172731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).