3-bromo-2-(bromomethylsulfonyl)octane

C9H18Br2O2S — CID 13172732

IUPAC3-bromo-2-(bromomethylsulfonyl)octane
SMILESCCCCCC(Br)C(C)S(=O)(=O)CBr
InChIInChI=1S/C9H18Br2O2S/c1-3-4-5-6-9(11)8(2)14(12,13)7-10/h8-9H,3-7H2,1-2H3
InChIKeyZIBAUVCVUILSAS-UHFFFAOYSA-N
MW350.12 g/mol
LogP3.49
Rot. Bonds7

About 3-bromo-2-(bromomethylsulfonyl)octane

3-bromo-2-(bromomethylsulfonyl)octane (PubChem CID 13172732) has the molecular formula C9H18Br2O2S and a molecular weight of 350.12 g/mol. Its IUPAC name is 3-bromo-2-(bromomethylsulfonyl)octane.

Molecular Properties

Compound Name3-bromo-2-(bromomethylsulfonyl)octane
PubChem CID13172732
Molecular FormulaC9H18Br2O2S
Molecular Weight350.12 g/mol
Exact Mass347.94
IUPAC Name3-bromo-2-(bromomethylsulfonyl)octane
SMILESCCCCCC(Br)C(C)S(=O)(=O)CBr
InChIInChI=1S/C9H18Br2O2S/c1-3-4-5-6-9(11)8(2)14(12,13)7-10/h8-9H,3-7H2,1-2H3
InChIKeyZIBAUVCVUILSAS-UHFFFAOYSA-N
XLogP3.49
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
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-Bromo-1-(bromomethylsulfonyl)octane
CID 13172731
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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(bromomethylsulfonyl)octane?
The IUPAC name of 3-bromo-2-(bromomethylsulfonyl)octane (CID 13172732) is 3-bromo-2-(bromomethylsulfonyl)octane.
What is the SMILES notation for 3-bromo-2-(bromomethylsulfonyl)octane?
The canonical SMILES for 3-bromo-2-(bromomethylsulfonyl)octane is CCCCCC(Br)C(C)S(=O)(=O)CBr.
What is the InChIKey of 3-bromo-2-(bromomethylsulfonyl)octane?
The InChIKey is ZIBAUVCVUILSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18Br2O2S/c1-3-4-5-6-9(11)8(2)14(12,13)7-10/h8-9H,3-7H2,1-2H3.
What are the key properties of 3-bromo-2-(bromomethylsulfonyl)octane?
3-bromo-2-(bromomethylsulfonyl)octane has a molecular weight of 350.12 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(bromomethylsulfonyl)octane is sourced from PubChem (CID 13172732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).