1-(trifluoromethylsulfonyl)dodecane

C13H25F3O2S — CID 57134248

IUPAC1-(trifluoromethylsulfonyl)dodecane
SMILESCCCCCCCCCCCCS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H25F3O2S/c1-2-3-4-5-6-7-8-9-10-11-12-19(17,18)13(14,15)16/h2-12H2,1H3
InChIKeyJLVYZUAPVIKEBO-UHFFFAOYSA-N
MW302.40 g/mol
LogP4.84
Rot. Bonds11

About 1-(trifluoromethylsulfonyl)dodecane

1-(trifluoromethylsulfonyl)dodecane (PubChem CID 57134248) has the molecular formula C13H25F3O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 1-(trifluoromethylsulfonyl)dodecane.

Molecular Properties

Compound Name1-(trifluoromethylsulfonyl)dodecane
PubChem CID57134248
Molecular FormulaC13H25F3O2S
Molecular Weight302.40 g/mol
Exact Mass302.15
IUPAC Name1-(trifluoromethylsulfonyl)dodecane
SMILESCCCCCCCCCCCCS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H25F3O2S/c1-2-3-4-5-6-7-8-9-10-11-12-19(17,18)13(14,15)16/h2-12H2,1H3
InChIKeyJLVYZUAPVIKEBO-UHFFFAOYSA-N
XLogP4.84
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 54.84
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)dodecane?
The IUPAC name of 1-(trifluoromethylsulfonyl)dodecane (CID 57134248) is 1-(trifluoromethylsulfonyl)dodecane.
What is the SMILES notation for 1-(trifluoromethylsulfonyl)dodecane?
The canonical SMILES for 1-(trifluoromethylsulfonyl)dodecane is CCCCCCCCCCCCS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-(trifluoromethylsulfonyl)dodecane?
The InChIKey is JLVYZUAPVIKEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3O2S/c1-2-3-4-5-6-7-8-9-10-11-12-19(17,18)13(14,15)16/h2-12H2,1H3.
What are the key properties of 1-(trifluoromethylsulfonyl)dodecane?
1-(trifluoromethylsulfonyl)dodecane has a molecular weight of 302.40 g/mol, XLogP of 4.84, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethylsulfonyl)dodecane is sourced from PubChem (CID 57134248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).