ethyl 2-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetate

C19H18F9NO5S — CID 142341825

IUPACethyl 2-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetate
SMILESCCOC(=O)CN1CC2(Cc3ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3C2)C1
InChIInChI=1S/C19H18F9NO5S/c1-2-33-14(30)8-29-9-15(10-29)6-11-3-4-13(5-12(11)7-15)34-35(31,32)19(27,28)17(22,23)16(20,21)18(24,25)26/h3-5H,2,6-10H2,1H3
InChIKeyGKTQEPFICYYAQT-UHFFFAOYSA-N
MW543.40 g/mol
LogP3.78
Rot. Bonds8

About ethyl 2-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetate

ethyl 2-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetate (PubChem CID 142341825) has the molecular formula C19H18F9NO5S and a molecular weight of 543.40 g/mol. Its IUPAC name is ethyl 2-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetate
PubChem CID142341825
Molecular FormulaC19H18F9NO5S
Molecular Weight543.40 g/mol
Exact Mass543.08
IUPAC Nameethyl 2-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetate
SMILESCCOC(=O)CN1CC2(Cc3ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3C2)C1
InChIInChI=1S/C19H18F9NO5S/c1-2-33-14(30)8-29-9-15(10-29)6-11-3-4-13(5-12(11)7-15)34-35(31,32)19(27,28)17(22,23)16(20,21)18(24,25)26/h3-5H,2,6-10H2,1H3
InChIKeyGKTQEPFICYYAQT-UHFFFAOYSA-N
XLogP3.78
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.40
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetate?
The IUPAC name of ethyl 2-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetate (CID 142341825) is ethyl 2-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetate.
What is the SMILES notation for ethyl 2-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetate?
The canonical SMILES for ethyl 2-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetate is CCOC(=O)CN1CC2(Cc3ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3C2)C1.
What is the InChIKey of ethyl 2-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetate?
The InChIKey is GKTQEPFICYYAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F9NO5S/c1-2-33-14(30)8-29-9-15(10-29)6-11-3-4-13(5-12(11)7-15)34-35(31,32)19(27,28)17(22,23)16(20,21)18(24,25)26/h3-5H,2,6-10H2,1H3.
What are the key properties of ethyl 2-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetate?
ethyl 2-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetate has a molecular weight of 543.40 g/mol, XLogP of 3.78, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetate is sourced from PubChem (CID 142341825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).