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

C25H29F6NaO8S3 — CID 87836966

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

sodium 3-[4-[3-[1-(2-adamantyl)propan-2-yloxy]-3-oxopropyl]sulfanylphenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate (PubChem CID 87836966) has the molecular formula C25H29F6NaO8S3 and a molecular weight of 690.68 g/mol. Its IUPAC name is sodium 3-[4-[3-[1-(2-adamantyl)propan-2-yloxy]-3-oxopropyl]sulfanylphenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate.

Molecular Properties

• Compound Name: sodium 3-[4-[3-[1-(2-adamantyl)propan-2-yloxy]-3-oxopropyl]sulfanylphenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
• PubChem CID: 87836966
• Molecular Formula: C25H29F6NaO8S3
• Molecular Weight: 690.68 g/mol
• Exact Mass: 690.08
• IUPAC Name: sodium 3-[4-[3-[1-(2-adamantyl)propan-2-yloxy]-3-oxopropyl]sulfanylphenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
• 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.[Na+]
• InChI: InChI=1S/C25H30F6O8S3.Na/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);/q;+1/p-1
• InChIKey: SIHNHQSOCGQHGY-UHFFFAOYSA-M
• XLogP: 2.64
• TPSA: 126.87 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.68
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of sodium 3-[4-[3-[1-(2-adamantyl)propan-2-yloxy]-3-oxopropyl]sulfanylphenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate (CID 87836966) is sodium 3-[4-[3-[1-(2-adamantyl)propan-2-yloxy]-3-oxopropyl]sulfanylphenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate.

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

The canonical SMILES for sodium 3-[4-[3-[1-(2-adamantyl)propan-2-yloxy]-3-oxopropyl]sulfanylphenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate 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.[Na+].

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

The InChIKey is SIHNHQSOCGQHGY-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H30F6O8S3.Na/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);/q;+1/p-1.

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

sodium 3-[4-[3-[1-(2-adamantyl)propan-2-yloxy]-3-oxopropyl]sulfanylphenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate has a molecular weight of 690.68 g/mol, XLogP of 2.64, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 3-[4-[3-[1-(2-adamantyl)propan-2-yloxy]-3-oxopropyl]sulfanylphenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate is sourced from PubChem (CID 87836966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).