1-(trifluoromethylsulfonyl)octane

C9H17F3O2S — CID 12598644

IUPAC1-(trifluoromethylsulfonyl)octane
SMILESCCCCCCCCS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H17F3O2S/c1-2-3-4-5-6-7-8-15(13,14)9(10,11)12/h2-8H2,1H3
InChIKeyHRPZRSQXPGFZCO-UHFFFAOYSA-N
MW246.29 g/mol
LogP3.28
Rot. Bonds7

About 1-(trifluoromethylsulfonyl)octane

1-(trifluoromethylsulfonyl)octane (PubChem CID 12598644) has the molecular formula C9H17F3O2S and a molecular weight of 246.29 g/mol. Its IUPAC name is 1-(trifluoromethylsulfonyl)octane.

Molecular Properties

Compound Name1-(trifluoromethylsulfonyl)octane
PubChem CID12598644
Molecular FormulaC9H17F3O2S
Molecular Weight246.29 g/mol
Exact Mass246.09
IUPAC Name1-(trifluoromethylsulfonyl)octane
SMILESCCCCCCCCS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H17F3O2S/c1-2-3-4-5-6-7-8-15(13,14)9(10,11)12/h2-8H2,1H3
InChIKeyHRPZRSQXPGFZCO-UHFFFAOYSA-N
XLogP3.28
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethylsulfonyl)octane?
The IUPAC name of 1-(trifluoromethylsulfonyl)octane (CID 12598644) is 1-(trifluoromethylsulfonyl)octane.
What is the SMILES notation for 1-(trifluoromethylsulfonyl)octane?
The canonical SMILES for 1-(trifluoromethylsulfonyl)octane is CCCCCCCCS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-(trifluoromethylsulfonyl)octane?
The InChIKey is HRPZRSQXPGFZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3O2S/c1-2-3-4-5-6-7-8-15(13,14)9(10,11)12/h2-8H2,1H3.
What are the key properties of 1-(trifluoromethylsulfonyl)octane?
1-(trifluoromethylsulfonyl)octane has a molecular weight of 246.29 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethylsulfonyl)octane is sourced from PubChem (CID 12598644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).