2-[3-[2,3-bis(dimethyl-λ3-iodanyl)-2-methylpropanoyl]oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid

C21H34F2I2O7S — CID 162613709

About 2-[3-[2,3-bis(dimethyl-λ3-iodanyl)-2-methylpropanoyl]oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid

2-[3-[2,3-bis(dimethyl-λ3-iodanyl)-2-methylpropanoyl]oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid (PubChem CID 162613709) has the molecular formula C21H34F2I2O7S and a molecular weight of 722.37 g/mol. Its IUPAC name is 2-[3-[2,3-bis(dimethyl-λ3-iodanyl)-2-methylpropanoyl]oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[3-[2,3-bis(dimethyl-λ3-iodanyl)-2-methylpropanoyl]oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid
• PubChem CID: 162613709
• Molecular Formula: C21H34F2I2O7S
• Molecular Weight: 722.37 g/mol
• Exact Mass: 722.01
• IUPAC Name: 2-[3-[2,3-bis(dimethyl-λ3-iodanyl)-2-methylpropanoyl]oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid
• SMILES: CI(C)CC(C)(C(=O)OC12CC3CC(C1)CC(C(=O)OCC(F)(F)S(=O)(=O)O)(C3)C2)I(C)C
• InChI: InChI=1S/C21H34F2I2O7S/c1-18(25(4)5,12-24(2)3)16(26)32-20-9-14-6-15(10-20)8-19(7-14,11-20)17(27)31-13-21(22,23)33(28,29)30/h14-15H,6-13H2,1-5H3,(H,28,29,30)
• InChIKey: UTHKPIOZVLYMKT-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	722.37
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2,3-bis(dimethyl-λ3-iodanyl)-2-methylpropanoyl]oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid?

The IUPAC name of 2-[3-[2,3-bis(dimethyl-λ3-iodanyl)-2-methylpropanoyl]oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid (CID 162613709) is 2-[3-[2,3-bis(dimethyl-λ3-iodanyl)-2-methylpropanoyl]oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid.

What is the SMILES notation for 2-[3-[2,3-bis(dimethyl-λ3-iodanyl)-2-methylpropanoyl]oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid?

The canonical SMILES for 2-[3-[2,3-bis(dimethyl-λ3-iodanyl)-2-methylpropanoyl]oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid is CI(C)CC(C)(C(=O)OC12CC3CC(C1)CC(C(=O)OCC(F)(F)S(=O)(=O)O)(C3)C2)I(C)C.

What is the InChIKey of 2-[3-[2,3-bis(dimethyl-λ3-iodanyl)-2-methylpropanoyl]oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid?

The InChIKey is UTHKPIOZVLYMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34F2I2O7S/c1-18(25(4)5,12-24(2)3)16(26)32-20-9-14-6-15(10-20)8-19(7-14,11-20)17(27)31-13-21(22,23)33(28,29)30/h14-15H,6-13H2,1-5H3,(H,28,29,30).

What are the key properties of 2-[3-[2,3-bis(dimethyl-λ3-iodanyl)-2-methylpropanoyl]oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid?

2-[3-[2,3-bis(dimethyl-λ3-iodanyl)-2-methylpropanoyl]oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid has a molecular weight of 722.37 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2,3-bis(dimethyl-λ3-iodanyl)-2-methylpropanoyl]oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 162613709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).