12,12,12-trifluoro-11-(trifluoromethylsulfonyl)dodec-1-ene

C13H20F6O2S — CID 118400684

IUPAC12,12,12-trifluoro-11-(trifluoromethylsulfonyl)dodec-1-ene
SMILESC=CCCCCCCCCC(C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H20F6O2S/c1-2-3-4-5-6-7-8-9-10-11(12(14,15)16)22(20,21)13(17,18)19/h2,11H,1,3-10H2
InChIKeyKJUCBEAHMPATLW-UHFFFAOYSA-N
MW354.36 g/mol
LogP5.16
Rot. Bonds10

About 12,12,12-trifluoro-11-(trifluoromethylsulfonyl)dodec-1-ene

12,12,12-trifluoro-11-(trifluoromethylsulfonyl)dodec-1-ene (PubChem CID 118400684) has the molecular formula C13H20F6O2S and a molecular weight of 354.36 g/mol. Its IUPAC name is 12,12,12-trifluoro-11-(trifluoromethylsulfonyl)dodec-1-ene.

Molecular Properties

Compound Name12,12,12-trifluoro-11-(trifluoromethylsulfonyl)dodec-1-ene
PubChem CID118400684
Molecular FormulaC13H20F6O2S
Molecular Weight354.36 g/mol
Exact Mass354.11
IUPAC Name12,12,12-trifluoro-11-(trifluoromethylsulfonyl)dodec-1-ene
SMILESC=CCCCCCCCCC(C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H20F6O2S/c1-2-3-4-5-6-7-8-9-10-11(12(14,15)16)22(20,21)13(17,18)19/h2,11H,1,3-10H2
InChIKeyKJUCBEAHMPATLW-UHFFFAOYSA-N
XLogP5.16
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.36
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 12,12,12-trifluoro-11-(trifluoromethylsulfonyl)dodec-1-ene?
The IUPAC name of 12,12,12-trifluoro-11-(trifluoromethylsulfonyl)dodec-1-ene (CID 118400684) is 12,12,12-trifluoro-11-(trifluoromethylsulfonyl)dodec-1-ene.
What is the SMILES notation for 12,12,12-trifluoro-11-(trifluoromethylsulfonyl)dodec-1-ene?
The canonical SMILES for 12,12,12-trifluoro-11-(trifluoromethylsulfonyl)dodec-1-ene is C=CCCCCCCCCC(C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 12,12,12-trifluoro-11-(trifluoromethylsulfonyl)dodec-1-ene?
The InChIKey is KJUCBEAHMPATLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F6O2S/c1-2-3-4-5-6-7-8-9-10-11(12(14,15)16)22(20,21)13(17,18)19/h2,11H,1,3-10H2.
What are the key properties of 12,12,12-trifluoro-11-(trifluoromethylsulfonyl)dodec-1-ene?
12,12,12-trifluoro-11-(trifluoromethylsulfonyl)dodec-1-ene has a molecular weight of 354.36 g/mol, XLogP of 5.16, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12,12-trifluoro-11-(trifluoromethylsulfonyl)dodec-1-ene is sourced from PubChem (CID 118400684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).