2,3,3,4,4-pentafluoro-4-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]-2-(trifluoromethyl)butanoic acid

C12H4F21NO4S — CID 175368900

About 2,3,3,4,4-pentafluoro-4-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]-2-(trifluoromethyl)butanoic acid

2,3,3,4,4-pentafluoro-4-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]-2-(trifluoromethyl)butanoic acid (PubChem CID 175368900) has the molecular formula C12H4F21NO4S and a molecular weight of 657.19 g/mol. Its IUPAC name is 2,3,3,4,4-pentafluoro-4-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]-2-(trifluoromethyl)butanoic acid.

Molecular Properties

• Compound Name: 2,3,3,4,4-pentafluoro-4-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]-2-(trifluoromethyl)butanoic acid
• PubChem CID: 175368900
• Molecular Formula: C12H4F21NO4S
• Molecular Weight: 657.19 g/mol
• Exact Mass: 656.95
• IUPAC Name: 2,3,3,4,4-pentafluoro-4-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]-2-(trifluoromethyl)butanoic acid
• SMILES: CN(C(F)(F)C(F)(F)C(F)(C(=O)O)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C12H4F21NO4S/c1-34(11(30,31)4(14,15)3(13,2(35)36)9(24,25)26)39(37,38)12(32,33)8(22,23)6(18,19)5(16,17)7(20,21)10(27,28)29/h1H3,(H,35,36)
• InChIKey: TVALOIHJNLMTIF-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 74.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.19
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3,3,4,4-pentafluoro-4-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]-2-(trifluoromethyl)butanoic acid?

The IUPAC name of 2,3,3,4,4-pentafluoro-4-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]-2-(trifluoromethyl)butanoic acid (CID 175368900) is 2,3,3,4,4-pentafluoro-4-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]-2-(trifluoromethyl)butanoic acid.

What is the SMILES notation for 2,3,3,4,4-pentafluoro-4-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]-2-(trifluoromethyl)butanoic acid?

The canonical SMILES for 2,3,3,4,4-pentafluoro-4-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]-2-(trifluoromethyl)butanoic acid is CN(C(F)(F)C(F)(F)C(F)(C(=O)O)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 2,3,3,4,4-pentafluoro-4-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]-2-(trifluoromethyl)butanoic acid?

The InChIKey is TVALOIHJNLMTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4F21NO4S/c1-34(11(30,31)4(14,15)3(13,2(35)36)9(24,25)26)39(37,38)12(32,33)8(22,23)6(18,19)5(16,17)7(20,21)10(27,28)29/h1H3,(H,35,36).

What are the key properties of 2,3,3,4,4-pentafluoro-4-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]-2-(trifluoromethyl)butanoic acid?

2,3,3,4,4-pentafluoro-4-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]-2-(trifluoromethyl)butanoic acid has a molecular weight of 657.19 g/mol, XLogP of 5.53, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,3,4,4-pentafluoro-4-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]-2-(trifluoromethyl)butanoic acid is sourced from PubChem (CID 175368900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).