3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide

C8H6F13NO2S — CID 11669093

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide
SMILESNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H6F13NO2S/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24)
InChIKeySQAFCSVGKMMETM-UHFFFAOYSA-N
MW427.18 g/mol
LogP3.40
Rot. Bonds7

About 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide (PubChem CID 11669093) has the molecular formula C8H6F13NO2S and a molecular weight of 427.18 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide
PubChem CID11669093
Molecular FormulaC8H6F13NO2S
Molecular Weight427.18 g/mol
Exact Mass426.99
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide
SMILESNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H6F13NO2S/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24)
InChIKeySQAFCSVGKMMETM-UHFFFAOYSA-N
XLogP3.40
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 ≤ 53.40
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 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide (CID 11669093) is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide is 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-tridecafluorooctane-1-sulfonamide?
The InChIKey is SQAFCSVGKMMETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F13NO2S/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24).
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide?
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide has a molecular weight of 427.18 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 2 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-tridecafluorooctane-1-sulfonamide is sourced from PubChem (CID 11669093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).