N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecane-1-sulfonamide

C15H6F27NO2S — CID 163324157

IUPACN-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecane-1-sulfonamide
SMILESCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H6F27NO2S/c1-2-43-46(44,45)15(41,42)13(36,37)11(32,33)9(28,29)7(24,25)5(20,21)3(16,17)4(18,19)6(22,23)8(26,27)10(30,31)12(34,35)14(38,39)40/h43H,2H2,1H3
InChIKeyFKNCJNYDJNGCLA-UHFFFAOYSA-N
MW777.23 g/mol
LogP8.07
Rot. Bonds14

About N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecane-1-sulfonamide

N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecane-1-sulfonamide (PubChem CID 163324157) has the molecular formula C15H6F27NO2S and a molecular weight of 777.23 g/mol. Its IUPAC name is N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecane-1-sulfonamide.

Molecular Properties

Compound NameN-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecane-1-sulfonamide
PubChem CID163324157
Molecular FormulaC15H6F27NO2S
Molecular Weight777.23 g/mol
Exact Mass776.97
IUPAC NameN-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecane-1-sulfonamide
SMILESCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H6F27NO2S/c1-2-43-46(44,45)15(41,42)13(36,37)11(32,33)9(28,29)7(24,25)5(20,21)3(16,17)4(18,19)6(22,23)8(26,27)10(30,31)12(34,35)14(38,39)40/h43H,2H2,1H3
InChIKeyFKNCJNYDJNGCLA-UHFFFAOYSA-N
XLogP8.07
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.23
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecane-1-sulfonamide?
The IUPAC name of N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecane-1-sulfonamide (CID 163324157) is N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecane-1-sulfonamide.
What is the SMILES notation for N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecane-1-sulfonamide?
The canonical SMILES for N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecane-1-sulfonamide is CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecane-1-sulfonamide?
The InChIKey is FKNCJNYDJNGCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6F27NO2S/c1-2-43-46(44,45)15(41,42)13(36,37)11(32,33)9(28,29)7(24,25)5(20,21)3(16,17)4(18,19)6(22,23)8(26,27)10(30,31)12(34,35)14(38,39)40/h43H,2H2,1H3.
What are the key properties of N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecane-1-sulfonamide?
N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecane-1-sulfonamide has a molecular weight of 777.23 g/mol, XLogP of 8.07, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecane-1-sulfonamide is sourced from PubChem (CID 163324157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).