1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-propylhexane-1-sulfonamide

C9H8F13NO2S — CID 19931112

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-propylhexane-1-sulfonamide
SMILESCCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H8F13NO2S/c1-2-3-23-26(24,25)9(21,22)7(16,17)5(12,13)4(10,11)6(14,15)8(18,19)20/h23H,2-3H2,1H3
InChIKeyXXFHETDSWSWCOM-UHFFFAOYSA-N
MW441.21 g/mol
LogP4.01
Rot. Bonds8

About 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-propylhexane-1-sulfonamide

1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-propylhexane-1-sulfonamide (PubChem CID 19931112) has the molecular formula C9H8F13NO2S and a molecular weight of 441.21 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-propylhexane-1-sulfonamide.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-propylhexane-1-sulfonamide
PubChem CID19931112
Molecular FormulaC9H8F13NO2S
Molecular Weight441.21 g/mol
Exact Mass441.01
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-propylhexane-1-sulfonamide
SMILESCCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H8F13NO2S/c1-2-3-23-26(24,25)9(21,22)7(16,17)5(12,13)4(10,11)6(14,15)8(18,19)20/h23H,2-3H2,1H3
InChIKeyXXFHETDSWSWCOM-UHFFFAOYSA-N
XLogP4.01
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.21
LogP ≤ 54.01
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 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-propylhexane-1-sulfonamide?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-propylhexane-1-sulfonamide (CID 19931112) is 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-propylhexane-1-sulfonamide.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-propylhexane-1-sulfonamide?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-propylhexane-1-sulfonamide is CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-propylhexane-1-sulfonamide?
The InChIKey is XXFHETDSWSWCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F13NO2S/c1-2-3-23-26(24,25)9(21,22)7(16,17)5(12,13)4(10,11)6(14,15)8(18,19)20/h23H,2-3H2,1H3.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-propylhexane-1-sulfonamide?
1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-propylhexane-1-sulfonamide has a molecular weight of 441.21 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-propylhexane-1-sulfonamide is sourced from PubChem (CID 19931112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).