1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N,N-bis(2-methoxyethyl)octane-1-sulfonamide

C14H14F17NO4S — CID 102441607

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N,N-bis(2-methoxyethyl)octane-1-sulfonamide
SMILESCOCCN(CCOC)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/C14H14F17NO4S/c1-35-5-3-32(4-6-36-2)37(33,34)14(30,31)12(25,26)10(21,22)8(17,18)7(15,16)9(19,20)11(23,24)13(27,28)29/h3-6H2,1-2H3
InChIKeyMVVWYTKBXZPYFS-UHFFFAOYSA-N
MW615.30 g/mol
LogP4.88
Rot. Bonds14

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N,N-bis(2-methoxyethyl)octane-1-sulfonamide

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N,N-bis(2-methoxyethyl)octane-1-sulfonamide (PubChem CID 102441607) has the molecular formula C14H14F17NO4S and a molecular weight of 615.30 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N,N-bis(2-methoxyethyl)octane-1-sulfonamide.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N,N-bis(2-methoxyethyl)octane-1-sulfonamide
PubChem CID102441607
Molecular FormulaC14H14F17NO4S
Molecular Weight615.30 g/mol
Exact Mass615.04
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N,N-bis(2-methoxyethyl)octane-1-sulfonamide
SMILESCOCCN(CCOC)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/C14H14F17NO4S/c1-35-5-3-32(4-6-36-2)37(33,34)14(30,31)12(25,26)10(21,22)8(17,18)7(15,16)9(19,20)11(23,24)13(27,28)29/h3-6H2,1-2H3
InChIKeyMVVWYTKBXZPYFS-UHFFFAOYSA-N
XLogP4.88
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.30
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N,N-bis(2-methoxyethyl)octane-1-sulfonamide?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N,N-bis(2-methoxyethyl)octane-1-sulfonamide (CID 102441607) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N,N-bis(2-methoxyethyl)octane-1-sulfonamide.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N,N-bis(2-methoxyethyl)octane-1-sulfonamide?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N,N-bis(2-methoxyethyl)octane-1-sulfonamide is COCCN(CCOC)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 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N,N-bis(2-methoxyethyl)octane-1-sulfonamide?
The InChIKey is MVVWYTKBXZPYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F17NO4S/c1-35-5-3-32(4-6-36-2)37(33,34)14(30,31)12(25,26)10(21,22)8(17,18)7(15,16)9(19,20)11(23,24)13(27,28)29/h3-6H2,1-2H3.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N,N-bis(2-methoxyethyl)octane-1-sulfonamide?
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N,N-bis(2-methoxyethyl)octane-1-sulfonamide has a molecular weight of 615.30 g/mol, XLogP of 4.88, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N,N-bis(2-methoxyethyl)octane-1-sulfonamide is sourced from PubChem (CID 102441607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).