3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)octane-1-sulfonamide

C16H9F26NO4S2 — CID 176514729

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)octane-1-sulfonamide
SMILESO=S(=O)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H9F26NO4S2/c17-5(18,7(21,22)9(25,26)11(29,30)13(33,34)15(37,38)39)1-3-48(44,45)43-49(46,47)4-2-6(19,20)8(23,24)10(27,28)12(31,32)14(35,36)16(40,41)42/h43H,1-4H2
InChIKeyGNXKIANWUOJVLQ-UHFFFAOYSA-N
MW837.33 g/mol
LogP7.49
Rot. Bonds16

About 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)octane-1-sulfonamide

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)octane-1-sulfonamide (PubChem CID 176514729) has the molecular formula C16H9F26NO4S2 and a molecular weight of 837.33 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)octane-1-sulfonamide.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)octane-1-sulfonamide
PubChem CID176514729
Molecular FormulaC16H9F26NO4S2
Molecular Weight837.33 g/mol
Exact Mass836.96
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)octane-1-sulfonamide
SMILESO=S(=O)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H9F26NO4S2/c17-5(18,7(21,22)9(25,26)11(29,30)13(33,34)15(37,38)39)1-3-48(44,45)43-49(46,47)4-2-6(19,20)8(23,24)10(27,28)12(31,32)14(35,36)16(40,41)42/h43H,1-4H2
InChIKeyGNXKIANWUOJVLQ-UHFFFAOYSA-N
XLogP7.49
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.33
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)octane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)octane-1-sulfonamide?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)octane-1-sulfonamide (CID 176514729) is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)octane-1-sulfonamide.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)octane-1-sulfonamide?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)octane-1-sulfonamide is O=S(=O)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NS(=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 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)octane-1-sulfonamide?
The InChIKey is GNXKIANWUOJVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F26NO4S2/c17-5(18,7(21,22)9(25,26)11(29,30)13(33,34)15(37,38)39)1-3-48(44,45)43-49(46,47)4-2-6(19,20)8(23,24)10(27,28)12(31,32)14(35,36)16(40,41)42/h43H,1-4H2.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)octane-1-sulfonamide?
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)octane-1-sulfonamide has a molecular weight of 837.33 g/mol, XLogP of 7.49, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)octane-1-sulfonamide is sourced from PubChem (CID 176514729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).