2-[1,4-bis[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1,4-dioxobutan-2-yl]oxy-1,1-difluoro-2-oxoethanesulfonic acid

C34H46F2O13S — CID 89418741

About 2-[1,4-bis[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1,4-dioxobutan-2-yl]oxy-1,1-difluoro-2-oxoethanesulfonic acid

2-[1,4-bis[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1,4-dioxobutan-2-yl]oxy-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 89418741) has the molecular formula C34H46F2O13S and a molecular weight of 732.79 g/mol. Its IUPAC name is 2-[1,4-bis[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1,4-dioxobutan-2-yl]oxy-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[1,4-bis[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1,4-dioxobutan-2-yl]oxy-1,1-difluoro-2-oxoethanesulfonic acid
• PubChem CID: 89418741
• Molecular Formula: C34H46F2O13S
• Molecular Weight: 732.79 g/mol
• Exact Mass: 732.26
• IUPAC Name: 2-[1,4-bis[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1,4-dioxobutan-2-yl]oxy-1,1-difluoro-2-oxoethanesulfonic acid
• SMILES: CCC1(OC(=O)COC(=O)CC(OC(=O)C(F)(F)S(=O)(=O)O)C(=O)OCC(=O)OC2(CC)C3CC4CC(C3)CC2C4)C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C34H46F2O13S/c1-3-32(22-7-18-5-19(9-22)10-23(32)8-18)48-28(38)16-45-27(37)15-26(47-31(41)34(35,36)50(42,43)44)30(40)46-17-29(39)49-33(4-2)24-11-20-6-21(13-24)14-25(33)12-20/h18-26H,3-17H2,1-2H3,(H,42,43,44)
• InChIKey: INDISUMWOGLCOT-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 185.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.79
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1,4-bis[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1,4-dioxobutan-2-yl]oxy-1,1-difluoro-2-oxoethanesulfonic acid?

The IUPAC name of 2-[1,4-bis[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1,4-dioxobutan-2-yl]oxy-1,1-difluoro-2-oxoethanesulfonic acid (CID 89418741) is 2-[1,4-bis[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1,4-dioxobutan-2-yl]oxy-1,1-difluoro-2-oxoethanesulfonic acid.

What is the SMILES notation for 2-[1,4-bis[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1,4-dioxobutan-2-yl]oxy-1,1-difluoro-2-oxoethanesulfonic acid?

The canonical SMILES for 2-[1,4-bis[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1,4-dioxobutan-2-yl]oxy-1,1-difluoro-2-oxoethanesulfonic acid is CCC1(OC(=O)COC(=O)CC(OC(=O)C(F)(F)S(=O)(=O)O)C(=O)OCC(=O)OC2(CC)C3CC4CC(C3)CC2C4)C2CC3CC(C2)CC1C3.

What is the InChIKey of 2-[1,4-bis[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1,4-dioxobutan-2-yl]oxy-1,1-difluoro-2-oxoethanesulfonic acid?

The InChIKey is INDISUMWOGLCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46F2O13S/c1-3-32(22-7-18-5-19(9-22)10-23(32)8-18)48-28(38)16-45-27(37)15-26(47-31(41)34(35,36)50(42,43)44)30(40)46-17-29(39)49-33(4-2)24-11-20-6-21(13-24)14-25(33)12-20/h18-26H,3-17H2,1-2H3,(H,42,43,44).

What are the key properties of 2-[1,4-bis[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1,4-dioxobutan-2-yl]oxy-1,1-difluoro-2-oxoethanesulfonic acid?

2-[1,4-bis[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1,4-dioxobutan-2-yl]oxy-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 732.79 g/mol, XLogP of 4.15, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,4-bis[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1,4-dioxobutan-2-yl]oxy-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 89418741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).