tris((5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);tris(triphenylsulfanium)

C102H105F12O12S3+3 — CID 157288578

IUPACtris((5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);tris(triphenylsulfanium)
SMILESCC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(F)(F)CO1)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(F)(F)CO1)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(F)(F)CO1)C(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/3C18H15S.3C16H20F4O4/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*1-13(17,18)12(21)24-14-4-9-2-10(5-14)16(11(3-9)6-14)22-7-15(19,20)8-23-16/h3*1-15H;3*9-11H,2-8H2,1H3/q3*+1;;;
InChIKeyBANJBGVIGMCCRN-UHFFFAOYSA-N
MW1847.13 g/mol
LogP23.77
Rot. Bonds15

About tris((5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);tris(triphenylsulfanium)

tris((5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);tris(triphenylsulfanium) (PubChem CID 157288578) has the molecular formula C102H105F12O12S3+3 and a molecular weight of 1847.13 g/mol. Its IUPAC name is tris((5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);tris(triphenylsulfanium).

Molecular Properties

Compound Nametris((5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);tris(triphenylsulfanium)
PubChem CID157288578
Molecular FormulaC102H105F12O12S3+3
Molecular Weight1847.13 g/mol
Exact Mass1845.66
IUPAC Nametris((5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);tris(triphenylsulfanium)
SMILESCC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(F)(F)CO1)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(F)(F)CO1)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(F)(F)CO1)C(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/3C18H15S.3C16H20F4O4/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*1-13(17,18)12(21)24-14-4-9-2-10(5-14)16(11(3-9)6-14)22-7-15(19,20)8-23-16/h3*1-15H;3*9-11H,2-8H2,1H3/q3*+1;;;
InChIKeyBANJBGVIGMCCRN-UHFFFAOYSA-N
XLogP23.77
TPSA134.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001847.13
LogP ≤ 523.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris((5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);tris(triphenylsulfanium)?
The IUPAC name of tris((5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);tris(triphenylsulfanium) (CID 157288578) is tris((5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);tris(triphenylsulfanium).
What is the SMILES notation for tris((5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);tris(triphenylsulfanium)?
The canonical SMILES for tris((5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);tris(triphenylsulfanium) is CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(F)(F)CO1)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(F)(F)CO1)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(F)(F)CO1)C(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of tris((5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);tris(triphenylsulfanium)?
The InChIKey is BANJBGVIGMCCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H15S.3C16H20F4O4/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*1-13(17,18)12(21)24-14-4-9-2-10(5-14)16(11(3-9)6-14)22-7-15(19,20)8-23-16/h3*1-15H;3*9-11H,2-8H2,1H3/q3*+1;;;.
What are the key properties of tris((5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);tris(triphenylsulfanium)?
tris((5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);tris(triphenylsulfanium) has a molecular weight of 1847.13 g/mol, XLogP of 23.77, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris((5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);tris(triphenylsulfanium) is sourced from PubChem (CID 157288578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).