1-[bis(trifluoromethylsulfonyl)methylsulfonyl]dodecane

C15H26F6O6S3 — CID 59207634

IUPAC1-[bis(trifluoromethylsulfonyl)methylsulfonyl]dodecane
SMILESCCCCCCCCCCCCS(=O)(=O)C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H26F6O6S3/c1-2-3-4-5-6-7-8-9-10-11-12-28(22,23)13(29(24,25)14(16,17)18)30(26,27)15(19,20)21/h13H,2-12H2,1H3
InChIKeyYKYXIHASWYKJEK-UHFFFAOYSA-N
MW512.56 g/mol
LogP4.47
Rot. Bonds14

About 1-[bis(trifluoromethylsulfonyl)methylsulfonyl]dodecane

1-[bis(trifluoromethylsulfonyl)methylsulfonyl]dodecane (PubChem CID 59207634) has the molecular formula C15H26F6O6S3 and a molecular weight of 512.56 g/mol. Its IUPAC name is 1-[bis(trifluoromethylsulfonyl)methylsulfonyl]dodecane.

Molecular Properties

Compound Name1-[bis(trifluoromethylsulfonyl)methylsulfonyl]dodecane
PubChem CID59207634
Molecular FormulaC15H26F6O6S3
Molecular Weight512.56 g/mol
Exact Mass512.08
IUPAC Name1-[bis(trifluoromethylsulfonyl)methylsulfonyl]dodecane
SMILESCCCCCCCCCCCCS(=O)(=O)C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H26F6O6S3/c1-2-3-4-5-6-7-8-9-10-11-12-28(22,23)13(29(24,25)14(16,17)18)30(26,27)15(19,20)21/h13H,2-12H2,1H3
InChIKeyYKYXIHASWYKJEK-UHFFFAOYSA-N
XLogP4.47
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.56
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[bis(trifluoromethylsulfonyl)methylsulfonyl]dodecane?
The IUPAC name of 1-[bis(trifluoromethylsulfonyl)methylsulfonyl]dodecane (CID 59207634) is 1-[bis(trifluoromethylsulfonyl)methylsulfonyl]dodecane.
What is the SMILES notation for 1-[bis(trifluoromethylsulfonyl)methylsulfonyl]dodecane?
The canonical SMILES for 1-[bis(trifluoromethylsulfonyl)methylsulfonyl]dodecane is CCCCCCCCCCCCS(=O)(=O)C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-[bis(trifluoromethylsulfonyl)methylsulfonyl]dodecane?
The InChIKey is YKYXIHASWYKJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F6O6S3/c1-2-3-4-5-6-7-8-9-10-11-12-28(22,23)13(29(24,25)14(16,17)18)30(26,27)15(19,20)21/h13H,2-12H2,1H3.
What are the key properties of 1-[bis(trifluoromethylsulfonyl)methylsulfonyl]dodecane?
1-[bis(trifluoromethylsulfonyl)methylsulfonyl]dodecane has a molecular weight of 512.56 g/mol, XLogP of 4.47, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(trifluoromethylsulfonyl)methylsulfonyl]dodecane is sourced from PubChem (CID 59207634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).