1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctane-1-sulfonamide

C8H6F13NO2S — CID 139593889

IUPAC1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctane-1-sulfonamide
SMILESNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC(F)(F)F
InChIInChI=1S/C8H6F13NO2S/c9-3(10,1-2-4(11,12)13)5(14,15)6(16,17)7(18,19)8(20,21)25(22,23)24/h1-2H2,(H2,22,23,24)
InChIKeyXGPVXGDIEWDGNA-UHFFFAOYSA-N
MW427.18 g/mol
LogP3.75
Rot. Bonds7

About 1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctane-1-sulfonamide

1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctane-1-sulfonamide (PubChem CID 139593889) has the molecular formula C8H6F13NO2S and a molecular weight of 427.18 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctane-1-sulfonamide.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctane-1-sulfonamide
PubChem CID139593889
Molecular FormulaC8H6F13NO2S
Molecular Weight427.18 g/mol
Exact Mass426.99
IUPAC Name1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctane-1-sulfonamide
SMILESNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC(F)(F)F
InChIInChI=1S/C8H6F13NO2S/c9-3(10,1-2-4(11,12)13)5(14,15)6(16,17)7(18,19)8(20,21)25(22,23)24/h1-2H2,(H2,22,23,24)
InChIKeyXGPVXGDIEWDGNA-UHFFFAOYSA-N
XLogP3.75
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.18
LogP ≤ 53.75
H-Bond Donors ≤ 51
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 1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctane-1-sulfonamide?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctane-1-sulfonamide (CID 139593889) is 1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctane-1-sulfonamide.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctane-1-sulfonamide?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctane-1-sulfonamide is NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctane-1-sulfonamide?
The InChIKey is XGPVXGDIEWDGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F13NO2S/c9-3(10,1-2-4(11,12)13)5(14,15)6(16,17)7(18,19)8(20,21)25(22,23)24/h1-2H2,(H2,22,23,24).
What are the key properties of 1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctane-1-sulfonamide?
1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctane-1-sulfonamide has a molecular weight of 427.18 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctane-1-sulfonamide is sourced from PubChem (CID 139593889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).