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

C13H6F23NO2S — CID 163324155

IUPACN-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecane-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)F
InChIInChI=1S/C13H6F23NO2S/c1-2-37-40(38,39)13(35,36)11(30,31)9(26,27)7(22,23)5(18,19)3(14,15)4(16,17)6(20,21)8(24,25)10(28,29)12(32,33)34/h37H,2H2,1H3
InChIKeyUKGZNICKBRMNHL-UHFFFAOYSA-N
MW677.22 g/mol
LogP6.80
Rot. Bonds12

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

N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecane-1-sulfonamide (PubChem CID 163324155) has the molecular formula C13H6F23NO2S and a molecular weight of 677.22 g/mol. Its IUPAC name is N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecane-1-sulfonamide.

Molecular Properties

Compound NameN-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecane-1-sulfonamide
PubChem CID163324155
Molecular FormulaC13H6F23NO2S
Molecular Weight677.22 g/mol
Exact Mass676.98
IUPAC NameN-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecane-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)F
InChIInChI=1S/C13H6F23NO2S/c1-2-37-40(38,39)13(35,36)11(30,31)9(26,27)7(22,23)5(18,19)3(14,15)4(16,17)6(20,21)8(24,25)10(28,29)12(32,33)34/h37H,2H2,1H3
InChIKeyUKGZNICKBRMNHL-UHFFFAOYSA-N
XLogP6.80
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.22
LogP ≤ 56.80
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 N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecane-1-sulfonamide?
The IUPAC name of N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecane-1-sulfonamide (CID 163324155) is N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecane-1-sulfonamide.
What is the SMILES notation for N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecane-1-sulfonamide?
The canonical SMILES for N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecane-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)F.
What is the InChIKey of N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecane-1-sulfonamide?
The InChIKey is UKGZNICKBRMNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F23NO2S/c1-2-37-40(38,39)13(35,36)11(30,31)9(26,27)7(22,23)5(18,19)3(14,15)4(16,17)6(20,21)8(24,25)10(28,29)12(32,33)34/h37H,2H2,1H3.
What are the key properties of N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecane-1-sulfonamide?
N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecane-1-sulfonamide has a molecular weight of 677.22 g/mol, XLogP of 6.80, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecane-1-sulfonamide is sourced from PubChem (CID 163324155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).