1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-[3-(methylamino)propyl]octane-1-sulfonamide

C12H11F17N2O2S — CID 88708330

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-[3-(methylamino)propyl]octane-1-sulfonamide
SMILESCNCCCNS(=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/C12H11F17N2O2S/c1-30-3-2-4-31-34(32,33)12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27/h30-31H,2-4H2,1H3
InChIKeyOKSQBKOGKKWDQV-UHFFFAOYSA-N
MW570.26 g/mol
LogP4.48
Rot. Bonds12

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-[3-(methylamino)propyl]octane-1-sulfonamide

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-[3-(methylamino)propyl]octane-1-sulfonamide (PubChem CID 88708330) has the molecular formula C12H11F17N2O2S and a molecular weight of 570.26 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-[3-(methylamino)propyl]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-[3-(methylamino)propyl]octane-1-sulfonamide
PubChem CID88708330
Molecular FormulaC12H11F17N2O2S
Molecular Weight570.26 g/mol
Exact Mass570.03
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-[3-(methylamino)propyl]octane-1-sulfonamide
SMILESCNCCCNS(=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/C12H11F17N2O2S/c1-30-3-2-4-31-34(32,33)12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27/h30-31H,2-4H2,1H3
InChIKeyOKSQBKOGKKWDQV-UHFFFAOYSA-N
XLogP4.48
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.26
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-[3-(methylamino)propyl]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-[3-(methylamino)propyl]octane-1-sulfonamide (CID 88708330) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-[3-(methylamino)propyl]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-[3-(methylamino)propyl]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-[3-(methylamino)propyl]octane-1-sulfonamide is CNCCCNS(=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-[3-(methylamino)propyl]octane-1-sulfonamide?
The InChIKey is OKSQBKOGKKWDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F17N2O2S/c1-30-3-2-4-31-34(32,33)12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27/h30-31H,2-4H2,1H3.
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-[3-(methylamino)propyl]octane-1-sulfonamide?
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-[3-(methylamino)propyl]octane-1-sulfonamide has a molecular weight of 570.26 g/mol, XLogP of 4.48, 12 rotatable bonds, 2 hydrogen bond donors, and 3 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-[3-(methylamino)propyl]octane-1-sulfonamide is sourced from PubChem (CID 88708330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).