1-bromo-8-(trifluoromethylsulfonyl)octane

C9H16BrF3O2S — CID 175783771

IUPAC1-bromo-8-(trifluoromethylsulfonyl)octane
SMILESO=S(=O)(CCCCCCCCBr)C(F)(F)F
InChIInChI=1S/C9H16BrF3O2S/c10-7-5-3-1-2-4-6-8-16(14,15)9(11,12)13/h1-8H2
InChIKeyZVRQZYKPUURNAV-UHFFFAOYSA-N
MW325.19 g/mol
LogP3.66
Rot. Bonds8

About 1-bromo-8-(trifluoromethylsulfonyl)octane

1-bromo-8-(trifluoromethylsulfonyl)octane (PubChem CID 175783771) has the molecular formula C9H16BrF3O2S and a molecular weight of 325.19 g/mol. Its IUPAC name is 1-bromo-8-(trifluoromethylsulfonyl)octane.

Molecular Properties

Compound Name1-bromo-8-(trifluoromethylsulfonyl)octane
PubChem CID175783771
Molecular FormulaC9H16BrF3O2S
Molecular Weight325.19 g/mol
Exact Mass324.00
IUPAC Name1-bromo-8-(trifluoromethylsulfonyl)octane
SMILESO=S(=O)(CCCCCCCCBr)C(F)(F)F
InChIInChI=1S/C9H16BrF3O2S/c10-7-5-3-1-2-4-6-8-16(14,15)9(11,12)13/h1-8H2
InChIKeyZVRQZYKPUURNAV-UHFFFAOYSA-N
XLogP3.66
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.19
LogP ≤ 53.66
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-8-(trifluoromethylsulfonyl)octane?
The IUPAC name of 1-bromo-8-(trifluoromethylsulfonyl)octane (CID 175783771) is 1-bromo-8-(trifluoromethylsulfonyl)octane.
What is the SMILES notation for 1-bromo-8-(trifluoromethylsulfonyl)octane?
The canonical SMILES for 1-bromo-8-(trifluoromethylsulfonyl)octane is O=S(=O)(CCCCCCCCBr)C(F)(F)F.
What is the InChIKey of 1-bromo-8-(trifluoromethylsulfonyl)octane?
The InChIKey is ZVRQZYKPUURNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrF3O2S/c10-7-5-3-1-2-4-6-8-16(14,15)9(11,12)13/h1-8H2.
What are the key properties of 1-bromo-8-(trifluoromethylsulfonyl)octane?
1-bromo-8-(trifluoromethylsulfonyl)octane has a molecular weight of 325.19 g/mol, XLogP of 3.66, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-8-(trifluoromethylsulfonyl)octane is sourced from PubChem (CID 175783771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).