1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluoro-1-(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctylsulfonylmethylsulfonyl)octane

C17H10F26O4S2 — CID 18760760

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluoro-1-(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctylsulfonylmethylsulfonyl)octane
SMILESCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)CS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)F
InChIInChI=1S/C17H10F26O4S2/c1-4(18)6(20,21)8(24,25)10(28,29)12(32,33)14(36,37)16(40,41)48(44,45)3-49(46,47)17(42,43)15(38,39)13(34,35)11(30,31)9(26,27)7(22,23)5(2)19/h4-5H,3H2,1-2H3
InChIKeyOHBUXTVJSRNLNM-UHFFFAOYSA-N
MW836.34 g/mol
LogP8.03
Rot. Bonds16

About 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluoro-1-(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctylsulfonylmethylsulfonyl)octane

1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluoro-1-(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctylsulfonylmethylsulfonyl)octane (PubChem CID 18760760) has the molecular formula C17H10F26O4S2 and a molecular weight of 836.34 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluoro-1-(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctylsulfonylmethylsulfonyl)octane.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluoro-1-(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctylsulfonylmethylsulfonyl)octane
PubChem CID18760760
Molecular FormulaC17H10F26O4S2
Molecular Weight836.34 g/mol
Exact Mass835.96
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluoro-1-(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctylsulfonylmethylsulfonyl)octane
SMILESCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)CS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)F
InChIInChI=1S/C17H10F26O4S2/c1-4(18)6(20,21)8(24,25)10(28,29)12(32,33)14(36,37)16(40,41)48(44,45)3-49(46,47)17(42,43)15(38,39)13(34,35)11(30,31)9(26,27)7(22,23)5(2)19/h4-5H,3H2,1-2H3
InChIKeyOHBUXTVJSRNLNM-UHFFFAOYSA-N
XLogP8.03
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.34
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluoro-1-(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctylsulfonylmethylsulfonyl)octane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluoro-1-(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctylsulfonylmethylsulfonyl)octane?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluoro-1-(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctylsulfonylmethylsulfonyl)octane (CID 18760760) is 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluoro-1-(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctylsulfonylmethylsulfonyl)octane.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluoro-1-(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctylsulfonylmethylsulfonyl)octane?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluoro-1-(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctylsulfonylmethylsulfonyl)octane is CC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)CS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluoro-1-(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctylsulfonylmethylsulfonyl)octane?
The InChIKey is OHBUXTVJSRNLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F26O4S2/c1-4(18)6(20,21)8(24,25)10(28,29)12(32,33)14(36,37)16(40,41)48(44,45)3-49(46,47)17(42,43)15(38,39)13(34,35)11(30,31)9(26,27)7(22,23)5(2)19/h4-5H,3H2,1-2H3.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluoro-1-(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctylsulfonylmethylsulfonyl)octane?
1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluoro-1-(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctylsulfonylmethylsulfonyl)octane has a molecular weight of 836.34 g/mol, XLogP of 8.03, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluoro-1-(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctylsulfonylmethylsulfonyl)octane is sourced from PubChem (CID 18760760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).