1,1-difluoro-2-[2-[4-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl]oxy-2-oxoethoxy]-2-oxoethanesulfonic acid

C17H22F2O10S — CID 118265746

About 1,1-difluoro-2-[2-[4-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl]oxy-2-oxoethoxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[2-[4-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl]oxy-2-oxoethoxy]-2-oxoethanesulfonic acid (PubChem CID 118265746) has the molecular formula C17H22F2O10S and a molecular weight of 456.42 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-[4-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl]oxy-2-oxoethoxy]-2-oxoethanesulfonic acid.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[2-[4-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl]oxy-2-oxoethoxy]-2-oxoethanesulfonic acid
• PubChem CID: 118265746
• Molecular Formula: C17H22F2O10S
• Molecular Weight: 456.42 g/mol
• Exact Mass: 456.09
• IUPAC Name: 1,1-difluoro-2-[2-[4-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl]oxy-2-oxoethoxy]-2-oxoethanesulfonic acid
• SMILES: O=C(COC(=O)C(F)(F)S(=O)(=O)O)OC12CC3CC(C1)C1(OCC(CO)O1)C(C3)C2
• InChI: InChI=1S/C17H22F2O10S/c18-17(19,30(23,24)25)14(22)26-8-13(21)29-15-3-9-1-10(4-15)16(11(2-9)5-15)27-7-12(6-20)28-16/h9-12,20H,1-8H2,(H,23,24,25)
• InChIKey: URYHPSJFDSCKDV-UHFFFAOYSA-N
• XLogP: 0.24
• TPSA: 145.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.42
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[2-[4-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl]oxy-2-oxoethoxy]-2-oxoethanesulfonic acid?

The IUPAC name of 1,1-difluoro-2-[2-[4-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl]oxy-2-oxoethoxy]-2-oxoethanesulfonic acid (CID 118265746) is 1,1-difluoro-2-[2-[4-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl]oxy-2-oxoethoxy]-2-oxoethanesulfonic acid.

What is the SMILES notation for 1,1-difluoro-2-[2-[4-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl]oxy-2-oxoethoxy]-2-oxoethanesulfonic acid?

The canonical SMILES for 1,1-difluoro-2-[2-[4-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl]oxy-2-oxoethoxy]-2-oxoethanesulfonic acid is O=C(COC(=O)C(F)(F)S(=O)(=O)O)OC12CC3CC(C1)C1(OCC(CO)O1)C(C3)C2.

What is the InChIKey of 1,1-difluoro-2-[2-[4-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl]oxy-2-oxoethoxy]-2-oxoethanesulfonic acid?

The InChIKey is URYHPSJFDSCKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2O10S/c18-17(19,30(23,24)25)14(22)26-8-13(21)29-15-3-9-1-10(4-15)16(11(2-9)5-15)27-7-12(6-20)28-16/h9-12,20H,1-8H2,(H,23,24,25).

What are the key properties of 1,1-difluoro-2-[2-[4-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl]oxy-2-oxoethoxy]-2-oxoethanesulfonic acid?

1,1-difluoro-2-[2-[4-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl]oxy-2-oxoethoxy]-2-oxoethanesulfonic acid has a molecular weight of 456.42 g/mol, XLogP of 0.24, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-[2-[4-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl]oxy-2-oxoethoxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 118265746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).