3-[4-[3-[1-(2-adamantyl)propan-2-yloxy]-3-oxopropyl]sulfanylphenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

C25H30F6O8S3 — CID 87836967

About 3-[4-[3-[1-(2-adamantyl)propan-2-yloxy]-3-oxopropyl]sulfanylphenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

3-[4-[3-[1-(2-adamantyl)propan-2-yloxy]-3-oxopropyl]sulfanylphenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (PubChem CID 87836967) has the molecular formula C25H30F6O8S3 and a molecular weight of 668.70 g/mol. Its IUPAC name is 3-[4-[3-[1-(2-adamantyl)propan-2-yloxy]-3-oxopropyl]sulfanylphenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[4-[3-[1-(2-adamantyl)propan-2-yloxy]-3-oxopropyl]sulfanylphenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
• PubChem CID: 87836967
• Molecular Formula: C25H30F6O8S3
• Molecular Weight: 668.70 g/mol
• Exact Mass: 668.10
• IUPAC Name: 3-[4-[3-[1-(2-adamantyl)propan-2-yloxy]-3-oxopropyl]sulfanylphenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
• SMILES: CC(CC1C2CC3CC(C2)CC1C3)OC(=O)CCSc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc1
• InChI: InChI=1S/C25H30F6O8S3/c1-14(8-21-17-10-15-9-16(12-17)13-18(21)11-15)38-22(32)6-7-40-20-4-2-19(3-5-20)39-42(36,37)25(30,31)23(26,27)24(28,29)41(33,34)35/h2-5,14-18,21H,6-13H2,1H3,(H,33,34,35)
• InChIKey: QMLHRHDPNSJPQX-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 124.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.70
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[4-[3-[1-(2-adamantyl)propan-2-yloxy]-3-oxopropyl]sulfanylphenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?

The IUPAC name of 3-[4-[3-[1-(2-adamantyl)propan-2-yloxy]-3-oxopropyl]sulfanylphenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (CID 87836967) is 3-[4-[3-[1-(2-adamantyl)propan-2-yloxy]-3-oxopropyl]sulfanylphenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.

What is the SMILES notation for 3-[4-[3-[1-(2-adamantyl)propan-2-yloxy]-3-oxopropyl]sulfanylphenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?

The canonical SMILES for 3-[4-[3-[1-(2-adamantyl)propan-2-yloxy]-3-oxopropyl]sulfanylphenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is CC(CC1C2CC3CC(C2)CC1C3)OC(=O)CCSc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc1.

What is the InChIKey of 3-[4-[3-[1-(2-adamantyl)propan-2-yloxy]-3-oxopropyl]sulfanylphenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?

The InChIKey is QMLHRHDPNSJPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F6O8S3/c1-14(8-21-17-10-15-9-16(12-17)13-18(21)11-15)38-22(32)6-7-40-20-4-2-19(3-5-20)39-42(36,37)25(30,31)23(26,27)24(28,29)41(33,34)35/h2-5,14-18,21H,6-13H2,1H3,(H,33,34,35).

What are the key properties of 3-[4-[3-[1-(2-adamantyl)propan-2-yloxy]-3-oxopropyl]sulfanylphenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?

3-[4-[3-[1-(2-adamantyl)propan-2-yloxy]-3-oxopropyl]sulfanylphenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid has a molecular weight of 668.70 g/mol, XLogP of 5.98, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[1-(2-adamantyl)propan-2-yloxy]-3-oxopropyl]sulfanylphenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is sourced from PubChem (CID 87836967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).