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

C11H6F17NO3S — CID 18759482

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

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(oxiran-2-ylmethyl)octane-1-sulfonamide (PubChem CID 18759482) has the molecular formula C11H6F17NO3S and a molecular weight of 555.21 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-(oxiran-2-ylmethyl)octane-1-sulfonamide.

Molecular Properties

• Compound Name: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(oxiran-2-ylmethyl)octane-1-sulfonamide
• PubChem CID: 18759482
• Molecular Formula: C11H6F17NO3S
• Molecular Weight: 555.21 g/mol
• Exact Mass: 554.98
• IUPAC Name: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(oxiran-2-ylmethyl)octane-1-sulfonamide
• SMILES: O=S(=O)(NCC1CO1)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
• InChI: InChI=1S/C11H6F17NO3S/c12-4(13,6(16,17)8(20,21)10(24,25)26)5(14,15)7(18,19)9(22,23)11(27,28)33(30,31)29-1-3-2-32-3/h3,29H,1-2H2
• InChIKey: JHYLHNIFCSUKEZ-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 58.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.21
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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-(oxiran-2-ylmethyl)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-(oxiran-2-ylmethyl)octane-1-sulfonamide (CID 18759482) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(oxiran-2-ylmethyl)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-(oxiran-2-ylmethyl)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-(oxiran-2-ylmethyl)octane-1-sulfonamide is O=S(=O)(NCC1CO1)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-(oxiran-2-ylmethyl)octane-1-sulfonamide?

The InChIKey is JHYLHNIFCSUKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F17NO3S/c12-4(13,6(16,17)8(20,21)10(24,25)26)5(14,15)7(18,19)9(22,23)11(27,28)33(30,31)29-1-3-2-32-3/h3,29H,1-2H2.

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-(oxiran-2-ylmethyl)octane-1-sulfonamide?

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(oxiran-2-ylmethyl)octane-1-sulfonamide has a molecular weight of 555.21 g/mol, XLogP of 4.27, 10 rotatable bonds, 1 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-(oxiran-2-ylmethyl)octane-1-sulfonamide is sourced from PubChem (CID 18759482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).