11-ethylsulfonyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroundecane

C13H11F17O2S — CID 123856276

IUPAC11-ethylsulfonyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroundecane
SMILESCCS(=O)(=O)CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H11F17O2S/c1-2-33(31,32)5-3-4-6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h2-5H2,1H3
InChIKeyYUVHNJBUDRQNEU-UHFFFAOYSA-N
MW554.26 g/mol
LogP6.21
Rot. Bonds11

About 11-ethylsulfonyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroundecane

11-ethylsulfonyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroundecane (PubChem CID 123856276) has the molecular formula C13H11F17O2S and a molecular weight of 554.26 g/mol. Its IUPAC name is 11-ethylsulfonyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroundecane.

Molecular Properties

Compound Name11-ethylsulfonyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroundecane
PubChem CID123856276
Molecular FormulaC13H11F17O2S
Molecular Weight554.26 g/mol
Exact Mass554.02
IUPAC Name11-ethylsulfonyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroundecane
SMILESCCS(=O)(=O)CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H11F17O2S/c1-2-33(31,32)5-3-4-6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h2-5H2,1H3
InChIKeyYUVHNJBUDRQNEU-UHFFFAOYSA-N
XLogP6.21
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.26
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-ethylsulfonyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroundecane?
The IUPAC name of 11-ethylsulfonyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroundecane (CID 123856276) is 11-ethylsulfonyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroundecane.
What is the SMILES notation for 11-ethylsulfonyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroundecane?
The canonical SMILES for 11-ethylsulfonyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroundecane is CCS(=O)(=O)CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 11-ethylsulfonyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroundecane?
The InChIKey is YUVHNJBUDRQNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F17O2S/c1-2-33(31,32)5-3-4-6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h2-5H2,1H3.
What are the key properties of 11-ethylsulfonyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroundecane?
11-ethylsulfonyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroundecane has a molecular weight of 554.26 g/mol, XLogP of 6.21, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-ethylsulfonyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroundecane is sourced from PubChem (CID 123856276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).