(3-hydroxy-1-adamantyl)methyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-(trioxidanylsulfanyl)hexanoate

C17H18F10O6S — CID 140525095

About (3-hydroxy-1-adamantyl)methyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-(trioxidanylsulfanyl)hexanoate

(3-hydroxy-1-adamantyl)methyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-(trioxidanylsulfanyl)hexanoate (PubChem CID 140525095) has the molecular formula C17H18F10O6S and a molecular weight of 540.37 g/mol. Its IUPAC name is (3-hydroxy-1-adamantyl)methyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-(trioxidanylsulfanyl)hexanoate.

Molecular Properties

• Compound Name: (3-hydroxy-1-adamantyl)methyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-(trioxidanylsulfanyl)hexanoate
• PubChem CID: 140525095
• Molecular Formula: C17H18F10O6S
• Molecular Weight: 540.37 g/mol
• Exact Mass: 540.07
• IUPAC Name: (3-hydroxy-1-adamantyl)methyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-(trioxidanylsulfanyl)hexanoate
• SMILES: O=C(OCC12CC3CC(CC(O)(C3)C1)C2)C(F)(SOOO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C17H18F10O6S/c18-13(34-33-32-30,14(19,20)15(21,22)16(23,24)17(25,26)27)10(28)31-7-11-2-8-1-9(3-11)5-12(29,4-8)6-11/h8-9,29-30H,1-7H2
• InChIKey: XDQBPOHDPLZRLD-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 85.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.37
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-1-adamantyl)methyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-(trioxidanylsulfanyl)hexanoate?

The IUPAC name of (3-hydroxy-1-adamantyl)methyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-(trioxidanylsulfanyl)hexanoate (CID 140525095) is (3-hydroxy-1-adamantyl)methyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-(trioxidanylsulfanyl)hexanoate.

What is the SMILES notation for (3-hydroxy-1-adamantyl)methyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-(trioxidanylsulfanyl)hexanoate?

The canonical SMILES for (3-hydroxy-1-adamantyl)methyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-(trioxidanylsulfanyl)hexanoate is O=C(OCC12CC3CC(CC(O)(C3)C1)C2)C(F)(SOOO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of (3-hydroxy-1-adamantyl)methyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-(trioxidanylsulfanyl)hexanoate?

The InChIKey is XDQBPOHDPLZRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F10O6S/c18-13(34-33-32-30,14(19,20)15(21,22)16(23,24)17(25,26)27)10(28)31-7-11-2-8-1-9(3-11)5-12(29,4-8)6-11/h8-9,29-30H,1-7H2.

What are the key properties of (3-hydroxy-1-adamantyl)methyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-(trioxidanylsulfanyl)hexanoate?

(3-hydroxy-1-adamantyl)methyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-(trioxidanylsulfanyl)hexanoate has a molecular weight of 540.37 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3-hydroxy-1-adamantyl)methyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-(trioxidanylsulfanyl)hexanoate is sourced from PubChem (CID 140525095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).