1,1,2,2,3,3,4,4,4-nonafluoro-N-methyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)butane-1-sulfonamide

C9H3F18NO4S2 — CID 11342381

About 1,1,2,2,3,3,4,4,4-nonafluoro-N-methyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)butane-1-sulfonamide

1,1,2,2,3,3,4,4,4-nonafluoro-N-methyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)butane-1-sulfonamide (PubChem CID 11342381) has the molecular formula C9H3F18NO4S2 and a molecular weight of 595.22 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,4-nonafluoro-N-methyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)butane-1-sulfonamide.

Molecular Properties

• Compound Name: 1,1,2,2,3,3,4,4,4-nonafluoro-N-methyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)butane-1-sulfonamide
• PubChem CID: 11342381
• Molecular Formula: C9H3F18NO4S2
• Molecular Weight: 595.22 g/mol
• Exact Mass: 594.92
• IUPAC Name: 1,1,2,2,3,3,4,4,4-nonafluoro-N-methyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)butane-1-sulfonamide
• SMILES: CN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C9H3F18NO4S2/c1-28(33(29,30)8(24,25)4(14,15)2(10,11)6(18,19)20)34(31,32)9(26,27)5(16,17)3(12,13)7(21,22)23/h1H3
• InChIKey: ZLPQCYHCZUNXRT-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 71.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.22
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluoro-N-methyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)butane-1-sulfonamide?

The IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluoro-N-methyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)butane-1-sulfonamide (CID 11342381) is 1,1,2,2,3,3,4,4,4-nonafluoro-N-methyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)butane-1-sulfonamide.

What is the SMILES notation for 1,1,2,2,3,3,4,4,4-nonafluoro-N-methyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)butane-1-sulfonamide?

The canonical SMILES for 1,1,2,2,3,3,4,4,4-nonafluoro-N-methyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)butane-1-sulfonamide is CN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 1,1,2,2,3,3,4,4,4-nonafluoro-N-methyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)butane-1-sulfonamide?

The InChIKey is ZLPQCYHCZUNXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F18NO4S2/c1-28(33(29,30)8(24,25)4(14,15)2(10,11)6(18,19)20)34(31,32)9(26,27)5(16,17)3(12,13)7(21,22)23/h1H3.

What are the key properties of 1,1,2,2,3,3,4,4,4-nonafluoro-N-methyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)butane-1-sulfonamide?

1,1,2,2,3,3,4,4,4-nonafluoro-N-methyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)butane-1-sulfonamide has a molecular weight of 595.22 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2,2,3,3,4,4,4-nonafluoro-N-methyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)butane-1-sulfonamide is sourced from PubChem (CID 11342381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).