1,1-difluoro-2-(spiro[1,3-dioxane-2,4'-adamantane]-1'-carbonyloxy)propane-1-sulfonic acid

C17H24F2O7S — CID 165006447

IUPAC1,1-difluoro-2-(spiro[1,3-dioxane-2,4'-adamantane]-1'-carbonyloxy)propane-1-sulfonic acid
SMILESCC(OC(=O)C12CC3CC(C1)C1(OCCCO1)C(C3)C2)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C17H24F2O7S/c1-10(17(18,19)27(21,22)23)26-14(20)15-7-11-5-12(8-15)16(13(6-11)9-15)24-3-2-4-25-16/h10-13H,2-9H2,1H3,(H,21,22,23)
InChIKeyBFXDSVNOMFIBLE-UHFFFAOYSA-N
MW410.44 g/mol
LogP2.36
Rot. Bonds4

About 1,1-difluoro-2-(spiro[1,3-dioxane-2,4'-adamantane]-1'-carbonyloxy)propane-1-sulfonic acid

1,1-difluoro-2-(spiro[1,3-dioxane-2,4'-adamantane]-1'-carbonyloxy)propane-1-sulfonic acid (PubChem CID 165006447) has the molecular formula C17H24F2O7S and a molecular weight of 410.44 g/mol. Its IUPAC name is 1,1-difluoro-2-(spiro[1,3-dioxane-2,4'-adamantane]-1'-carbonyloxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-(spiro[1,3-dioxane-2,4'-adamantane]-1'-carbonyloxy)propane-1-sulfonic acid
PubChem CID165006447
Molecular FormulaC17H24F2O7S
Molecular Weight410.44 g/mol
Exact Mass410.12
IUPAC Name1,1-difluoro-2-(spiro[1,3-dioxane-2,4'-adamantane]-1'-carbonyloxy)propane-1-sulfonic acid
SMILESCC(OC(=O)C12CC3CC(C1)C1(OCCCO1)C(C3)C2)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C17H24F2O7S/c1-10(17(18,19)27(21,22)23)26-14(20)15-7-11-5-12(8-15)16(13(6-11)9-15)24-3-2-4-25-16/h10-13H,2-9H2,1H3,(H,21,22,23)
InChIKeyBFXDSVNOMFIBLE-UHFFFAOYSA-N
XLogP2.36
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid
CID 58133236
2,2-difluoropropyl spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate
CID 121401572
2-[3-(3,3-difluorobutan-2-yloxycarbonyl)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 165088501
1,1,2-trifluoro-4-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonic acid
CID 170545452
2-acetyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 162262655
2-[4-acetyl-5-oxo-2-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxy-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 146557872
methyl (3'S,5'S)-spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate
CID 75365645
1,1-difluoro-2-oxo-2-[2,2,3,3-tetrafluoro-4-(spiro[1,3-dioxolane-2,4'-adamantane]-1'-carbonyloxy)butoxy]ethanesulfonic acid
CID 121464149
[2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoyloxy)butyl] spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate
CID 122501787
1,1,3,3,3-pentafluoro-2-(4-methyl-4-prop-1-enoxyadamantane-1-carbonyl)oxypropane-1-sulfonic acid
CID 159002475
2-[2-(1-adamantyl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 88529207
2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;triphenylsulfanium
CID 160719824

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(spiro[1,3-dioxane-2,4'-adamantane]-1'-carbonyloxy)propane-1-sulfonic acid?
The IUPAC name of 1,1-difluoro-2-(spiro[1,3-dioxane-2,4'-adamantane]-1'-carbonyloxy)propane-1-sulfonic acid (CID 165006447) is 1,1-difluoro-2-(spiro[1,3-dioxane-2,4'-adamantane]-1'-carbonyloxy)propane-1-sulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-(spiro[1,3-dioxane-2,4'-adamantane]-1'-carbonyloxy)propane-1-sulfonic acid?
The canonical SMILES for 1,1-difluoro-2-(spiro[1,3-dioxane-2,4'-adamantane]-1'-carbonyloxy)propane-1-sulfonic acid is CC(OC(=O)C12CC3CC(C1)C1(OCCCO1)C(C3)C2)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-(spiro[1,3-dioxane-2,4'-adamantane]-1'-carbonyloxy)propane-1-sulfonic acid?
The InChIKey is BFXDSVNOMFIBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2O7S/c1-10(17(18,19)27(21,22)23)26-14(20)15-7-11-5-12(8-15)16(13(6-11)9-15)24-3-2-4-25-16/h10-13H,2-9H2,1H3,(H,21,22,23).
What are the key properties of 1,1-difluoro-2-(spiro[1,3-dioxane-2,4'-adamantane]-1'-carbonyloxy)propane-1-sulfonic acid?
1,1-difluoro-2-(spiro[1,3-dioxane-2,4'-adamantane]-1'-carbonyloxy)propane-1-sulfonic acid has a molecular weight of 410.44 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(spiro[1,3-dioxane-2,4'-adamantane]-1'-carbonyloxy)propane-1-sulfonic acid is sourced from PubChem (CID 165006447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).