1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-prop-2-enylsulfonyloctane

C11H9F13O2S — CID 101027579

IUPAC1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-prop-2-enylsulfonyloctane
SMILESC=CCS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H9F13O2S/c1-2-4-27(25,26)5-3-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h2H,1,3-5H2
InChIKeyPANRHIUWEHJRAZ-UHFFFAOYSA-N
MW452.23 g/mol
LogP4.72
Rot. Bonds9

About 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-prop-2-enylsulfonyloctane

1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-prop-2-enylsulfonyloctane (PubChem CID 101027579) has the molecular formula C11H9F13O2S and a molecular weight of 452.23 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-prop-2-enylsulfonyloctane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-prop-2-enylsulfonyloctane
PubChem CID101027579
Molecular FormulaC11H9F13O2S
Molecular Weight452.23 g/mol
Exact Mass452.01
IUPAC Name1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-prop-2-enylsulfonyloctane
SMILESC=CCS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H9F13O2S/c1-2-4-27(25,26)5-3-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h2H,1,3-5H2
InChIKeyPANRHIUWEHJRAZ-UHFFFAOYSA-N
XLogP4.72
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.23
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-prop-2-enylsulfonyloctane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-prop-2-enylsulfonyloctane?
The IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-prop-2-enylsulfonyloctane (CID 101027579) is 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-prop-2-enylsulfonyloctane.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-prop-2-enylsulfonyloctane?
The canonical SMILES for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-prop-2-enylsulfonyloctane is C=CCS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-prop-2-enylsulfonyloctane?
The InChIKey is PANRHIUWEHJRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F13O2S/c1-2-4-27(25,26)5-3-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h2H,1,3-5H2.
What are the key properties of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-prop-2-enylsulfonyloctane?
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-prop-2-enylsulfonyloctane has a molecular weight of 452.23 g/mol, XLogP of 4.72, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-prop-2-enylsulfonyloctane is sourced from PubChem (CID 101027579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).