1,1,2,2-tetrafluoro-4-[2-(2-methylbutanoyloxy)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxybutane-1-sulfonic acid

C16H26F4O8S — CID 121479999

About 1,1,2,2-tetrafluoro-4-[2-(2-methylbutanoyloxy)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxybutane-1-sulfonic acid

1,1,2,2-tetrafluoro-4-[2-(2-methylbutanoyloxy)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxybutane-1-sulfonic acid (PubChem CID 121479999) has the molecular formula C16H26F4O8S and a molecular weight of 454.44 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-4-[2-(2-methylbutanoyloxy)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxybutane-1-sulfonic acid.

Molecular Properties

• Compound Name: 1,1,2,2-tetrafluoro-4-[2-(2-methylbutanoyloxy)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxybutane-1-sulfonic acid
• PubChem CID: 121479999
• Molecular Formula: C16H26F4O8S
• Molecular Weight: 454.44 g/mol
• Exact Mass: 454.13
• IUPAC Name: 1,1,2,2-tetrafluoro-4-[2-(2-methylbutanoyloxy)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxybutane-1-sulfonic acid
• SMILES: CCC(C)C(=O)OC(C)(OCCC(F)(F)C(F)(F)S(=O)(=O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H26F4O8S/c1-7-10(2)11(21)27-14(6,12(22)28-13(3,4)5)26-9-8-15(17,18)16(19,20)29(23,24)25/h10H,7-9H2,1-6H3,(H,23,24,25)
• InChIKey: XAZYHRKKRPCHMH-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 116.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.44
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-4-[2-(2-methylbutanoyloxy)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxybutane-1-sulfonic acid?

The IUPAC name of 1,1,2,2-tetrafluoro-4-[2-(2-methylbutanoyloxy)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxybutane-1-sulfonic acid (CID 121479999) is 1,1,2,2-tetrafluoro-4-[2-(2-methylbutanoyloxy)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxybutane-1-sulfonic acid.

What is the SMILES notation for 1,1,2,2-tetrafluoro-4-[2-(2-methylbutanoyloxy)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxybutane-1-sulfonic acid?

The canonical SMILES for 1,1,2,2-tetrafluoro-4-[2-(2-methylbutanoyloxy)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxybutane-1-sulfonic acid is CCC(C)C(=O)OC(C)(OCCC(F)(F)C(F)(F)S(=O)(=O)O)C(=O)OC(C)(C)C.

What is the InChIKey of 1,1,2,2-tetrafluoro-4-[2-(2-methylbutanoyloxy)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxybutane-1-sulfonic acid?

The InChIKey is XAZYHRKKRPCHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F4O8S/c1-7-10(2)11(21)27-14(6,12(22)28-13(3,4)5)26-9-8-15(17,18)16(19,20)29(23,24)25/h10H,7-9H2,1-6H3,(H,23,24,25).

What are the key properties of 1,1,2,2-tetrafluoro-4-[2-(2-methylbutanoyloxy)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxybutane-1-sulfonic acid?

1,1,2,2-tetrafluoro-4-[2-(2-methylbutanoyloxy)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxybutane-1-sulfonic acid has a molecular weight of 454.44 g/mol, XLogP of 3.16, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2,2-tetrafluoro-4-[2-(2-methylbutanoyloxy)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxybutane-1-sulfonic acid is sourced from PubChem (CID 121479999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).