1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylbutanoyloxy)ethylsulfanyl]naphthalen-1-yl]oxysulfonylpropane-1-sulfonic acid

C20H20F6O8S3 — CID 118011328

About 1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylbutanoyloxy)ethylsulfanyl]naphthalen-1-yl]oxysulfonylpropane-1-sulfonic acid

1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylbutanoyloxy)ethylsulfanyl]naphthalen-1-yl]oxysulfonylpropane-1-sulfonic acid (PubChem CID 118011328) has the molecular formula C20H20F6O8S3 and a molecular weight of 598.56 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylbutanoyloxy)ethylsulfanyl]naphthalen-1-yl]oxysulfonylpropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylbutanoyloxy)ethylsulfanyl]naphthalen-1-yl]oxysulfonylpropane-1-sulfonic acid
• PubChem CID: 118011328
• Molecular Formula: C20H20F6O8S3
• Molecular Weight: 598.56 g/mol
• Exact Mass: 598.02
• IUPAC Name: 1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylbutanoyloxy)ethylsulfanyl]naphthalen-1-yl]oxysulfonylpropane-1-sulfonic acid
• SMILES: CCC(C)C(=O)OCCSc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c2ccccc12
• InChI: InChI=1S/C20H20F6O8S3/c1-3-12(2)17(27)33-10-11-35-16-9-8-15(13-6-4-5-7-14(13)16)34-37(31,32)20(25,26)18(21,22)19(23,24)36(28,29)30/h4-9,12H,3,10-11H2,1-2H3,(H,28,29,30)
• InChIKey: XLUQOBNTELYMTJ-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 124.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.56
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylbutanoyloxy)ethylsulfanyl]naphthalen-1-yl]oxysulfonylpropane-1-sulfonic acid?

The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylbutanoyloxy)ethylsulfanyl]naphthalen-1-yl]oxysulfonylpropane-1-sulfonic acid (CID 118011328) is 1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylbutanoyloxy)ethylsulfanyl]naphthalen-1-yl]oxysulfonylpropane-1-sulfonic acid.

What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylbutanoyloxy)ethylsulfanyl]naphthalen-1-yl]oxysulfonylpropane-1-sulfonic acid?

The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylbutanoyloxy)ethylsulfanyl]naphthalen-1-yl]oxysulfonylpropane-1-sulfonic acid is CCC(C)C(=O)OCCSc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c2ccccc12.

What is the InChIKey of 1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylbutanoyloxy)ethylsulfanyl]naphthalen-1-yl]oxysulfonylpropane-1-sulfonic acid?

The InChIKey is XLUQOBNTELYMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F6O8S3/c1-3-12(2)17(27)33-10-11-35-16-9-8-15(13-6-4-5-7-14(13)16)34-37(31,32)20(25,26)18(21,22)19(23,24)36(28,29)30/h4-9,12H,3,10-11H2,1-2H3,(H,28,29,30).

What are the key properties of 1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylbutanoyloxy)ethylsulfanyl]naphthalen-1-yl]oxysulfonylpropane-1-sulfonic acid?

1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylbutanoyloxy)ethylsulfanyl]naphthalen-1-yl]oxysulfonylpropane-1-sulfonic acid has a molecular weight of 598.56 g/mol, XLogP of 4.94, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylbutanoyloxy)ethylsulfanyl]naphthalen-1-yl]oxysulfonylpropane-1-sulfonic acid is sourced from PubChem (CID 118011328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).