2-[4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carbonyl]oxy-1,1-difluoroethanesulfonic acid

C27H36F2O9S — CID 118910579

About 2-[4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carbonyl]oxy-1,1-difluoroethanesulfonic acid

2-[4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carbonyl]oxy-1,1-difluoroethanesulfonic acid (PubChem CID 118910579) has the molecular formula C27H36F2O9S and a molecular weight of 574.64 g/mol. Its IUPAC name is 2-[4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carbonyl]oxy-1,1-difluoroethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carbonyl]oxy-1,1-difluoroethanesulfonic acid
• PubChem CID: 118910579
• Molecular Formula: C27H36F2O9S
• Molecular Weight: 574.64 g/mol
• Exact Mass: 574.20
• IUPAC Name: 2-[4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carbonyl]oxy-1,1-difluoroethanesulfonic acid
• SMILES: O=C(OCC1COC2(O1)C1CC3CC2CC(C(=O)OCC(F)(F)S(=O)(=O)O)(C3)C1)C12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C27H36F2O9S/c28-26(29,39(32,33)34)14-36-23(31)25-9-18-4-19(10-25)27(20(5-18)11-25)37-13-21(38-27)12-35-22(30)24-6-15-1-16(7-24)3-17(2-15)8-24/h15-21H,1-14H2,(H,32,33,34)
• InChIKey: ILMINVHUXAPFCS-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.64
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
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-[4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carbonyl]oxy-1,1-difluoroethanesulfonic acid?

The IUPAC name of 2-[4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carbonyl]oxy-1,1-difluoroethanesulfonic acid (CID 118910579) is 2-[4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carbonyl]oxy-1,1-difluoroethanesulfonic acid.

What is the SMILES notation for 2-[4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carbonyl]oxy-1,1-difluoroethanesulfonic acid?

The canonical SMILES for 2-[4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carbonyl]oxy-1,1-difluoroethanesulfonic acid is O=C(OCC1COC2(O1)C1CC3CC2CC(C(=O)OCC(F)(F)S(=O)(=O)O)(C3)C1)C12CC3CC(CC(C3)C1)C2.

What is the InChIKey of 2-[4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carbonyl]oxy-1,1-difluoroethanesulfonic acid?

The InChIKey is ILMINVHUXAPFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F2O9S/c28-26(29,39(32,33)34)14-36-23(31)25-9-18-4-19(10-25)27(20(5-18)11-25)37-13-21(38-27)12-35-22(30)24-6-15-1-16(7-24)3-17(2-15)8-24/h15-21H,1-14H2,(H,32,33,34).

What are the key properties of 2-[4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carbonyl]oxy-1,1-difluoroethanesulfonic acid?

2-[4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carbonyl]oxy-1,1-difluoroethanesulfonic acid has a molecular weight of 574.64 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carbonyl]oxy-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 118910579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).