1,1,1,2-tetrafluoro-3-oxo-3-[4-[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl]oxypropane-2-sulfonic acid

C18H19F7O9S — CID 118265112

IUPAC1,1,1,2-tetrafluoro-3-oxo-3-[4-[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl]oxypropane-2-sulfonic acid
SMILESO=C(OCC1COC2(O1)C1CC3CC2CC(OC(=O)C(F)(C(F)(F)F)S(=O)(=O)O)(C3)C1)C(F)(F)F
InChIInChI=1S/C18H19F7O9S/c19-16(18(23,24)25,35(28,29)30)12(26)34-14-3-8-1-9(4-14)15(10(2-8)5-14)32-7-11(33-15)6-31-13(27)17(20,21)22/h8-11H,1-7H2,(H,28,29,30)
InChIKeyWLTAVNNZAGGWBH-UHFFFAOYSA-N
MW544.39 g/mol
LogP2.44
Rot. Bonds5

About 1,1,1,2-tetrafluoro-3-oxo-3-[4-[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl]oxypropane-2-sulfonic acid

1,1,1,2-tetrafluoro-3-oxo-3-[4-[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl]oxypropane-2-sulfonic acid (PubChem CID 118265112) has the molecular formula C18H19F7O9S and a molecular weight of 544.39 g/mol. Its IUPAC name is 1,1,1,2-tetrafluoro-3-oxo-3-[4-[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl]oxypropane-2-sulfonic acid.

Molecular Properties

Compound Name1,1,1,2-tetrafluoro-3-oxo-3-[4-[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl]oxypropane-2-sulfonic acid
PubChem CID118265112
Molecular FormulaC18H19F7O9S
Molecular Weight544.39 g/mol
Exact Mass544.06
IUPAC Name1,1,1,2-tetrafluoro-3-oxo-3-[4-[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl]oxypropane-2-sulfonic acid
SMILESO=C(OCC1COC2(O1)C1CC3CC2CC(OC(=O)C(F)(C(F)(F)F)S(=O)(=O)O)(C3)C1)C(F)(F)F
InChIInChI=1S/C18H19F7O9S/c19-16(18(23,24)25,35(28,29)30)12(26)34-14-3-8-1-9(4-14)15(10(2-8)5-14)32-7-11(33-15)6-31-13(27)17(20,21)22/h8-11H,1-7H2,(H,28,29,30)
InChIKeyWLTAVNNZAGGWBH-UHFFFAOYSA-N
XLogP2.44
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.39
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2-tetrafluoro-3-oxo-3-[4-[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl]oxypropane-2-sulfonic acid?
The IUPAC name of 1,1,1,2-tetrafluoro-3-oxo-3-[4-[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl]oxypropane-2-sulfonic acid (CID 118265112) is 1,1,1,2-tetrafluoro-3-oxo-3-[4-[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl]oxypropane-2-sulfonic acid.
What is the SMILES notation for 1,1,1,2-tetrafluoro-3-oxo-3-[4-[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl]oxypropane-2-sulfonic acid?
The canonical SMILES for 1,1,1,2-tetrafluoro-3-oxo-3-[4-[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl]oxypropane-2-sulfonic acid is O=C(OCC1COC2(O1)C1CC3CC2CC(OC(=O)C(F)(C(F)(F)F)S(=O)(=O)O)(C3)C1)C(F)(F)F.
What is the InChIKey of 1,1,1,2-tetrafluoro-3-oxo-3-[4-[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl]oxypropane-2-sulfonic acid?
The InChIKey is WLTAVNNZAGGWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F7O9S/c19-16(18(23,24)25,35(28,29)30)12(26)34-14-3-8-1-9(4-14)15(10(2-8)5-14)32-7-11(33-15)6-31-13(27)17(20,21)22/h8-11H,1-7H2,(H,28,29,30).
What are the key properties of 1,1,1,2-tetrafluoro-3-oxo-3-[4-[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl]oxypropane-2-sulfonic acid?
1,1,1,2-tetrafluoro-3-oxo-3-[4-[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl]oxypropane-2-sulfonic acid has a molecular weight of 544.39 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2-tetrafluoro-3-oxo-3-[4-[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl]oxypropane-2-sulfonic acid is sourced from PubChem (CID 118265112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).