1-bromo-6-(trifluoromethylsulfonyl)hexane

C7H12BrF3O2S — CID 175783755

IUPAC1-bromo-6-(trifluoromethylsulfonyl)hexane
SMILESO=S(=O)(CCCCCCBr)C(F)(F)F
InChIInChI=1S/C7H12BrF3O2S/c8-5-3-1-2-4-6-14(12,13)7(9,10)11/h1-6H2
InChIKeyDEAWWAYPELHUDA-UHFFFAOYSA-N
MW297.14 g/mol
LogP2.88
Rot. Bonds6

About 1-bromo-6-(trifluoromethylsulfonyl)hexane

1-bromo-6-(trifluoromethylsulfonyl)hexane (PubChem CID 175783755) has the molecular formula C7H12BrF3O2S and a molecular weight of 297.14 g/mol. Its IUPAC name is 1-bromo-6-(trifluoromethylsulfonyl)hexane.

Molecular Properties

Compound Name1-bromo-6-(trifluoromethylsulfonyl)hexane
PubChem CID175783755
Molecular FormulaC7H12BrF3O2S
Molecular Weight297.14 g/mol
Exact Mass295.97
IUPAC Name1-bromo-6-(trifluoromethylsulfonyl)hexane
SMILESO=S(=O)(CCCCCCBr)C(F)(F)F
InChIInChI=1S/C7H12BrF3O2S/c8-5-3-1-2-4-6-14(12,13)7(9,10)11/h1-6H2
InChIKeyDEAWWAYPELHUDA-UHFFFAOYSA-N
XLogP2.88
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.14
LogP ≤ 52.88
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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Frequently Asked Questions

What is the IUPAC name of 1-bromo-6-(trifluoromethylsulfonyl)hexane?
The IUPAC name of 1-bromo-6-(trifluoromethylsulfonyl)hexane (CID 175783755) is 1-bromo-6-(trifluoromethylsulfonyl)hexane.
What is the SMILES notation for 1-bromo-6-(trifluoromethylsulfonyl)hexane?
The canonical SMILES for 1-bromo-6-(trifluoromethylsulfonyl)hexane is O=S(=O)(CCCCCCBr)C(F)(F)F.
What is the InChIKey of 1-bromo-6-(trifluoromethylsulfonyl)hexane?
The InChIKey is DEAWWAYPELHUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrF3O2S/c8-5-3-1-2-4-6-14(12,13)7(9,10)11/h1-6H2.
What are the key properties of 1-bromo-6-(trifluoromethylsulfonyl)hexane?
1-bromo-6-(trifluoromethylsulfonyl)hexane has a molecular weight of 297.14 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-6-(trifluoromethylsulfonyl)hexane is sourced from PubChem (CID 175783755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).