3-(3,5-ditert-butylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

C17H22F6O6S2 — CID 59833693

About 3-(3,5-ditert-butylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

3-(3,5-ditert-butylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (PubChem CID 59833693) has the molecular formula C17H22F6O6S2 and a molecular weight of 500.48 g/mol. Its IUPAC name is 3-(3,5-ditert-butylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-(3,5-ditert-butylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
• PubChem CID: 59833693
• Molecular Formula: C17H22F6O6S2
• Molecular Weight: 500.48 g/mol
• Exact Mass: 500.08
• IUPAC Name: 3-(3,5-ditert-butylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
• SMILES: CC(C)(C)c1cc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc(C(C)(C)C)c1
• InChI: InChI=1S/C17H22F6O6S2/c1-13(2,3)10-7-11(14(4,5)6)9-12(8-10)29-31(27,28)17(22,23)15(18,19)16(20,21)30(24,25)26/h7-9H,1-6H3,(H,24,25,26)
• InChIKey: JROCHECCLGBFEE-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 97.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.48
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 3-(3,5-ditert-butylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?

The IUPAC name of 3-(3,5-ditert-butylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (CID 59833693) is 3-(3,5-ditert-butylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.

What is the SMILES notation for 3-(3,5-ditert-butylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?

The canonical SMILES for 3-(3,5-ditert-butylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is CC(C)(C)c1cc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc(C(C)(C)C)c1.

What is the InChIKey of 3-(3,5-ditert-butylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?

The InChIKey is JROCHECCLGBFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F6O6S2/c1-13(2,3)10-7-11(14(4,5)6)9-12(8-10)29-31(27,28)17(22,23)15(18,19)16(20,21)30(24,25)26/h7-9H,1-6H3,(H,24,25,26).

What are the key properties of 3-(3,5-ditert-butylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?

3-(3,5-ditert-butylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid has a molecular weight of 500.48 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-ditert-butylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is sourced from PubChem (CID 59833693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).