2-[2-[[3,5-bis(2-hydroxypropan-2-yl)-1-adamantyl]oxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate

C21H30F5O8S- — CID 162504075

About 2-[2-[[3,5-bis(2-hydroxypropan-2-yl)-1-adamantyl]oxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate

2-[2-[[3,5-bis(2-hydroxypropan-2-yl)-1-adamantyl]oxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate (PubChem CID 162504075) has the molecular formula C21H30F5O8S- and a molecular weight of 537.52 g/mol. Its IUPAC name is 2-[2-[[3,5-bis(2-hydroxypropan-2-yl)-1-adamantyl]oxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate.

Molecular Properties

• Compound Name: 2-[2-[[3,5-bis(2-hydroxypropan-2-yl)-1-adamantyl]oxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate
• PubChem CID: 162504075
• Molecular Formula: C21H30F5O8S-
• Molecular Weight: 537.52 g/mol
• Exact Mass: 537.16
• IUPAC Name: 2-[2-[[3,5-bis(2-hydroxypropan-2-yl)-1-adamantyl]oxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate
• SMILES: CC(C)(O)C12CC3CC(OCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C1)CC(C(C)(C)O)(C3)C2
• InChI: InChI=1S/C21H31F5O8S/c1-15(2,28)17-5-12-6-18(9-17,16(3,4)29)11-19(7-12,10-17)33-8-13(27)34-14(20(22,23)24)21(25,26)35(30,31)32/h12,14,28-29H,5-11H2,1-4H3,(H,30,31,32)/p-1
• InChIKey: AJLATUOCPGKGJZ-UHFFFAOYSA-M
• XLogP: 2.87
• TPSA: 133.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.52
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3,5-bis(2-hydroxypropan-2-yl)-1-adamantyl]oxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate?

The IUPAC name of 2-[2-[[3,5-bis(2-hydroxypropan-2-yl)-1-adamantyl]oxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate (CID 162504075) is 2-[2-[[3,5-bis(2-hydroxypropan-2-yl)-1-adamantyl]oxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate.

What is the SMILES notation for 2-[2-[[3,5-bis(2-hydroxypropan-2-yl)-1-adamantyl]oxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate?

The canonical SMILES for 2-[2-[[3,5-bis(2-hydroxypropan-2-yl)-1-adamantyl]oxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate is CC(C)(O)C12CC3CC(OCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C1)CC(C(C)(C)O)(C3)C2.

What is the InChIKey of 2-[2-[[3,5-bis(2-hydroxypropan-2-yl)-1-adamantyl]oxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate?

The InChIKey is AJLATUOCPGKGJZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H31F5O8S/c1-15(2,28)17-5-12-6-18(9-17,16(3,4)29)11-19(7-12,10-17)33-8-13(27)34-14(20(22,23)24)21(25,26)35(30,31)32/h12,14,28-29H,5-11H2,1-4H3,(H,30,31,32)/p-1.

What are the key properties of 2-[2-[[3,5-bis(2-hydroxypropan-2-yl)-1-adamantyl]oxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate?

2-[2-[[3,5-bis(2-hydroxypropan-2-yl)-1-adamantyl]oxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate has a molecular weight of 537.52 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[3,5-bis(2-hydroxypropan-2-yl)-1-adamantyl]oxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate is sourced from PubChem (CID 162504075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).