N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]octane-1-sulfonamide

C16H18F17NO5S — CID 139595339

IUPACN-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]octane-1-sulfonamide
SMILESCCN(CCOCCOCCO)S(=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)F
InChIInChI=1S/C16H18F17NO5S/c1-2-34(3-5-38-7-8-39-6-4-35)40(36,37)16(32,33)14(27,28)12(23,24)10(19,20)9(17,18)11(21,22)13(25,26)15(29,30)31/h35H,2-8H2,1H3
InChIKeyHXKXDJLFBSNDDL-UHFFFAOYSA-N
MW659.35 g/mol
LogP4.63
Rot. Bonds17

About N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]octane-1-sulfonamide

N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]octane-1-sulfonamide (PubChem CID 139595339) has the molecular formula C16H18F17NO5S and a molecular weight of 659.35 g/mol. Its IUPAC name is N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]octane-1-sulfonamide.

Molecular Properties

Compound NameN-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]octane-1-sulfonamide
PubChem CID139595339
Molecular FormulaC16H18F17NO5S
Molecular Weight659.35 g/mol
Exact Mass659.06
IUPAC NameN-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]octane-1-sulfonamide
SMILESCCN(CCOCCOCCO)S(=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)F
InChIInChI=1S/C16H18F17NO5S/c1-2-34(3-5-38-7-8-39-6-4-35)40(36,37)16(32,33)14(27,28)12(23,24)10(19,20)9(17,18)11(21,22)13(25,26)15(29,30)31/h35H,2-8H2,1H3
InChIKeyHXKXDJLFBSNDDL-UHFFFAOYSA-N
XLogP4.63
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.35
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]octane-1-sulfonamide?
The IUPAC name of N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]octane-1-sulfonamide (CID 139595339) is N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]octane-1-sulfonamide.
What is the SMILES notation for N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]octane-1-sulfonamide?
The canonical SMILES for N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]octane-1-sulfonamide is CCN(CCOCCOCCO)S(=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)F.
What is the InChIKey of N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]octane-1-sulfonamide?
The InChIKey is HXKXDJLFBSNDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F17NO5S/c1-2-34(3-5-38-7-8-39-6-4-35)40(36,37)16(32,33)14(27,28)12(23,24)10(19,20)9(17,18)11(21,22)13(25,26)15(29,30)31/h35H,2-8H2,1H3.
What are the key properties of N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]octane-1-sulfonamide?
N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]octane-1-sulfonamide has a molecular weight of 659.35 g/mol, XLogP of 4.63, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]octane-1-sulfonamide is sourced from PubChem (CID 139595339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).