1,1,1-trifluoro-N-[octyl-[[S-octyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]methanesulfonamide

C18H35F6N3O6S4 — CID 20577522

About 1,1,1-trifluoro-N-[octyl-[[S-octyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]methanesulfonamide

1,1,1-trifluoro-N-[octyl-[[S-octyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]methanesulfonamide (PubChem CID 20577522) has the molecular formula C18H35F6N3O6S4 and a molecular weight of 631.75 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[octyl-[[S-octyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]methanesulfonamide.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-N-[octyl-[[S-octyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]methanesulfonamide
• PubChem CID: 20577522
• Molecular Formula: C18H35F6N3O6S4
• Molecular Weight: 631.75 g/mol
• Exact Mass: 631.13
• IUPAC Name: 1,1,1-trifluoro-N-[octyl-[[S-octyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]methanesulfonamide
• SMILES: CCCCCCCCS(=O)(=NS(=O)(=O)C(F)(F)F)NS(=O)(CCCCCCCC)=NS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C18H35F6N3O6S4/c1-3-5-7-9-11-13-15-34(28,26-36(30,31)17(19,20)21)25-35(29,16-14-12-10-8-6-4-2)27-37(32,33)18(22,23)24/h3-16H2,1-2H3,(H,25,26,27,28,29)
• InChIKey: PGGQPSHGVKBKFT-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 139.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.75
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[octyl-[[S-octyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]methanesulfonamide?

The IUPAC name of 1,1,1-trifluoro-N-[octyl-[[S-octyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]methanesulfonamide (CID 20577522) is 1,1,1-trifluoro-N-[octyl-[[S-octyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]methanesulfonamide.

What is the SMILES notation for 1,1,1-trifluoro-N-[octyl-[[S-octyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]methanesulfonamide?

The canonical SMILES for 1,1,1-trifluoro-N-[octyl-[[S-octyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]methanesulfonamide is CCCCCCCCS(=O)(=NS(=O)(=O)C(F)(F)F)NS(=O)(CCCCCCCC)=NS(=O)(=O)C(F)(F)F.

What is the InChIKey of 1,1,1-trifluoro-N-[octyl-[[S-octyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]methanesulfonamide?

The InChIKey is PGGQPSHGVKBKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35F6N3O6S4/c1-3-5-7-9-11-13-15-34(28,26-36(30,31)17(19,20)21)25-35(29,16-14-12-10-8-6-4-2)27-37(32,33)18(22,23)24/h3-16H2,1-2H3,(H,25,26,27,28,29).

What are the key properties of 1,1,1-trifluoro-N-[octyl-[[S-octyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]methanesulfonamide?

1,1,1-trifluoro-N-[octyl-[[S-octyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]methanesulfonamide has a molecular weight of 631.75 g/mol, XLogP of 5.76, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoro-N-[octyl-[[S-octyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]methanesulfonamide is sourced from PubChem (CID 20577522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).