1-[3-(1-ethoxyethoxy)propylsulfonyl]-1,1,2,2,3,3-hexafluorobutane

C11H18F6O4S — CID 157186691

IUPAC1-[3-(1-ethoxyethoxy)propylsulfonyl]-1,1,2,2,3,3-hexafluorobutane
SMILESCCOC(C)OCCCS(=O)(=O)C(F)(F)C(F)(F)C(C)(F)F
InChIInChI=1S/C11H18F6O4S/c1-4-20-8(2)21-6-5-7-22(18,19)11(16,17)10(14,15)9(3,12)13/h8H,4-7H2,1-3H3
InChIKeyYYCKQIULIFZTNG-UHFFFAOYSA-N
MW360.32 g/mol
LogP3.07
Rot. Bonds10

About 1-[3-(1-ethoxyethoxy)propylsulfonyl]-1,1,2,2,3,3-hexafluorobutane

1-[3-(1-ethoxyethoxy)propylsulfonyl]-1,1,2,2,3,3-hexafluorobutane (PubChem CID 157186691) has the molecular formula C11H18F6O4S and a molecular weight of 360.32 g/mol. Its IUPAC name is 1-[3-(1-ethoxyethoxy)propylsulfonyl]-1,1,2,2,3,3-hexafluorobutane.

Molecular Properties

Compound Name1-[3-(1-ethoxyethoxy)propylsulfonyl]-1,1,2,2,3,3-hexafluorobutane
PubChem CID157186691
Molecular FormulaC11H18F6O4S
Molecular Weight360.32 g/mol
Exact Mass360.08
IUPAC Name1-[3-(1-ethoxyethoxy)propylsulfonyl]-1,1,2,2,3,3-hexafluorobutane
SMILESCCOC(C)OCCCS(=O)(=O)C(F)(F)C(F)(F)C(C)(F)F
InChIInChI=1S/C11H18F6O4S/c1-4-20-8(2)21-6-5-7-22(18,19)11(16,17)10(14,15)9(3,12)13/h8H,4-7H2,1-3H3
InChIKeyYYCKQIULIFZTNG-UHFFFAOYSA-N
XLogP3.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-ethoxyethoxy)propylsulfonyl]-1,1,2,2,3,3-hexafluorobutane?
The IUPAC name of 1-[3-(1-ethoxyethoxy)propylsulfonyl]-1,1,2,2,3,3-hexafluorobutane (CID 157186691) is 1-[3-(1-ethoxyethoxy)propylsulfonyl]-1,1,2,2,3,3-hexafluorobutane.
What is the SMILES notation for 1-[3-(1-ethoxyethoxy)propylsulfonyl]-1,1,2,2,3,3-hexafluorobutane?
The canonical SMILES for 1-[3-(1-ethoxyethoxy)propylsulfonyl]-1,1,2,2,3,3-hexafluorobutane is CCOC(C)OCCCS(=O)(=O)C(F)(F)C(F)(F)C(C)(F)F.
What is the InChIKey of 1-[3-(1-ethoxyethoxy)propylsulfonyl]-1,1,2,2,3,3-hexafluorobutane?
The InChIKey is YYCKQIULIFZTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F6O4S/c1-4-20-8(2)21-6-5-7-22(18,19)11(16,17)10(14,15)9(3,12)13/h8H,4-7H2,1-3H3.
What are the key properties of 1-[3-(1-ethoxyethoxy)propylsulfonyl]-1,1,2,2,3,3-hexafluorobutane?
1-[3-(1-ethoxyethoxy)propylsulfonyl]-1,1,2,2,3,3-hexafluorobutane has a molecular weight of 360.32 g/mol, XLogP of 3.07, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-ethoxyethoxy)propylsulfonyl]-1,1,2,2,3,3-hexafluorobutane is sourced from PubChem (CID 157186691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).