4-[3-ethoxy-1,1,1-trifluoro-3-oxo-2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxypropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid

C23H37F7O8S — CID 138551319

About 4-[3-ethoxy-1,1,1-trifluoro-3-oxo-2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxypropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid

4-[3-ethoxy-1,1,1-trifluoro-3-oxo-2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxypropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid (PubChem CID 138551319) has the molecular formula C23H37F7O8S and a molecular weight of 606.59 g/mol. Its IUPAC name is 4-[3-ethoxy-1,1,1-trifluoro-3-oxo-2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxypropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[3-ethoxy-1,1,1-trifluoro-3-oxo-2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxypropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
• PubChem CID: 138551319
• Molecular Formula: C23H37F7O8S
• Molecular Weight: 606.59 g/mol
• Exact Mass: 606.21
• IUPAC Name: 4-[3-ethoxy-1,1,1-trifluoro-3-oxo-2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxypropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
• SMILES: CCOC(=O)C(OCCC(F)(F)C(F)(F)S(=O)(=O)O)(OC(=O)C(C)(CC(C)(C)CC)C(C)(C)CC)C(F)(F)F
• InChI: InChI=1S/C23H37F7O8S/c1-9-17(4,5)14-19(8,18(6,7)10-2)15(31)38-21(22(26,27)28,16(32)36-11-3)37-13-12-20(24,25)23(29,30)39(33,34)35/h9-14H2,1-8H3,(H,33,34,35)
• InChIKey: KGTXEXWLIQBHPV-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 116.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.59
LogP ≤ 5	6.14
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 4-[3-ethoxy-1,1,1-trifluoro-3-oxo-2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxypropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid?

The IUPAC name of 4-[3-ethoxy-1,1,1-trifluoro-3-oxo-2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxypropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid (CID 138551319) is 4-[3-ethoxy-1,1,1-trifluoro-3-oxo-2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxypropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid.

What is the SMILES notation for 4-[3-ethoxy-1,1,1-trifluoro-3-oxo-2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxypropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid?

The canonical SMILES for 4-[3-ethoxy-1,1,1-trifluoro-3-oxo-2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxypropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid is CCOC(=O)C(OCCC(F)(F)C(F)(F)S(=O)(=O)O)(OC(=O)C(C)(CC(C)(C)CC)C(C)(C)CC)C(F)(F)F.

What is the InChIKey of 4-[3-ethoxy-1,1,1-trifluoro-3-oxo-2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxypropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid?

The InChIKey is KGTXEXWLIQBHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37F7O8S/c1-9-17(4,5)14-19(8,18(6,7)10-2)15(31)38-21(22(26,27)28,16(32)36-11-3)37-13-12-20(24,25)23(29,30)39(33,34)35/h9-14H2,1-8H3,(H,33,34,35).

What are the key properties of 4-[3-ethoxy-1,1,1-trifluoro-3-oxo-2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxypropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid?

4-[3-ethoxy-1,1,1-trifluoro-3-oxo-2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxypropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid has a molecular weight of 606.59 g/mol, XLogP of 6.14, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-ethoxy-1,1,1-trifluoro-3-oxo-2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxypropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid is sourced from PubChem (CID 138551319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).