4-[3-(adamantane-1-carbonyloxy)-2-(adamantane-1-carbonyloxymethyl)-2-methylpropanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid

C31H42F4O9S — CID 90255522

About 4-[3-(adamantane-1-carbonyloxy)-2-(adamantane-1-carbonyloxymethyl)-2-methylpropanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid

4-[3-(adamantane-1-carbonyloxy)-2-(adamantane-1-carbonyloxymethyl)-2-methylpropanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid (PubChem CID 90255522) has the molecular formula C31H42F4O9S and a molecular weight of 666.73 g/mol. Its IUPAC name is 4-[3-(adamantane-1-carbonyloxy)-2-(adamantane-1-carbonyloxymethyl)-2-methylpropanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[3-(adamantane-1-carbonyloxy)-2-(adamantane-1-carbonyloxymethyl)-2-methylpropanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
• PubChem CID: 90255522
• Molecular Formula: C31H42F4O9S
• Molecular Weight: 666.73 g/mol
• Exact Mass: 666.25
• IUPAC Name: 4-[3-(adamantane-1-carbonyloxy)-2-(adamantane-1-carbonyloxymethyl)-2-methylpropanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
• SMILES: CC(COC(=O)C12CC3CC(CC(C3)C1)C2)(COC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)O
• InChI: InChI=1S/C31H42F4O9S/c1-27(24(36)42-3-2-30(32,33)31(34,35)45(39,40)41,16-43-25(37)28-10-18-4-19(11-28)6-20(5-18)12-28)17-44-26(38)29-13-21-7-22(14-29)9-23(8-21)15-29/h18-23H,2-17H2,1H3,(H,39,40,41)
• InChIKey: XHQSCADWFSTYID-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 133.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.73
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-(adamantane-1-carbonyloxy)-2-(adamantane-1-carbonyloxymethyl)-2-methylpropanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid?

The IUPAC name of 4-[3-(adamantane-1-carbonyloxy)-2-(adamantane-1-carbonyloxymethyl)-2-methylpropanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid (CID 90255522) is 4-[3-(adamantane-1-carbonyloxy)-2-(adamantane-1-carbonyloxymethyl)-2-methylpropanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid.

What is the SMILES notation for 4-[3-(adamantane-1-carbonyloxy)-2-(adamantane-1-carbonyloxymethyl)-2-methylpropanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid?

The canonical SMILES for 4-[3-(adamantane-1-carbonyloxy)-2-(adamantane-1-carbonyloxymethyl)-2-methylpropanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid is CC(COC(=O)C12CC3CC(CC(C3)C1)C2)(COC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)O.

What is the InChIKey of 4-[3-(adamantane-1-carbonyloxy)-2-(adamantane-1-carbonyloxymethyl)-2-methylpropanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid?

The InChIKey is XHQSCADWFSTYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42F4O9S/c1-27(24(36)42-3-2-30(32,33)31(34,35)45(39,40)41,16-43-25(37)28-10-18-4-19(11-28)6-20(5-18)12-28)17-44-26(38)29-13-21-7-22(14-29)9-23(8-21)15-29/h18-23H,2-17H2,1H3,(H,39,40,41).

What are the key properties of 4-[3-(adamantane-1-carbonyloxy)-2-(adamantane-1-carbonyloxymethyl)-2-methylpropanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid?

4-[3-(adamantane-1-carbonyloxy)-2-(adamantane-1-carbonyloxymethyl)-2-methylpropanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid has a molecular weight of 666.73 g/mol, XLogP of 5.56, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(adamantane-1-carbonyloxy)-2-(adamantane-1-carbonyloxymethyl)-2-methylpropanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid is sourced from PubChem (CID 90255522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).