1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide;trifluoromethanesulfonic acid

C5H3F12NO5S2 — CID 90237619

IUPAC1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide;trifluoromethanesulfonic acid
SMILESNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C4H2F9NO2S.CHF3O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;2-1(3,4)8(5,6)7/h(H2,14,15,16);(H,5,6,7)
InChIKeyIYHHAGATPDIMKG-UHFFFAOYSA-N
MW449.19 g/mol
LogP2.09
Rot. Bonds3

About 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide;trifluoromethanesulfonic acid

1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide;trifluoromethanesulfonic acid (PubChem CID 90237619) has the molecular formula C5H3F12NO5S2 and a molecular weight of 449.19 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide;trifluoromethanesulfonic acid
PubChem CID90237619
Molecular FormulaC5H3F12NO5S2
Molecular Weight449.19 g/mol
Exact Mass448.93
IUPAC Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide;trifluoromethanesulfonic acid
SMILESNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C4H2F9NO2S.CHF3O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;2-1(3,4)8(5,6)7/h(H2,14,15,16);(H,5,6,7)
InChIKeyIYHHAGATPDIMKG-UHFFFAOYSA-N
XLogP2.09
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.19
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide;trifluoromethanesulfonic acid?
The IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide;trifluoromethanesulfonic acid (CID 90237619) is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide;trifluoromethanesulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide;trifluoromethanesulfonic acid?
The canonical SMILES for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide;trifluoromethanesulfonic acid is NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide;trifluoromethanesulfonic acid?
The InChIKey is IYHHAGATPDIMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2F9NO2S.CHF3O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;2-1(3,4)8(5,6)7/h(H2,14,15,16);(H,5,6,7).
What are the key properties of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide;trifluoromethanesulfonic acid?
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide;trifluoromethanesulfonic acid has a molecular weight of 449.19 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide;trifluoromethanesulfonic acid is sourced from PubChem (CID 90237619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).