[1-(1,1-dioxothian-4-yl)-3-(1,1,2,2,4,4,4-heptafluorobutoxy)propan-2-yl] cyclopentanecarboxylate

C18H25F7O5S — CID 163579471

IUPAC[1-(1,1-dioxothian-4-yl)-3-(1,1,2,2,4,4,4-heptafluorobutoxy)propan-2-yl] cyclopentanecarboxylate
SMILESO=C(OC(COC(F)(F)C(F)(F)CC(F)(F)F)CC1CCS(=O)(=O)CC1)C1CCCC1
InChIInChI=1S/C18H25F7O5S/c19-16(20,11-17(21,22)23)18(24,25)29-10-14(30-15(26)13-3-1-2-4-13)9-12-5-7-31(27,28)8-6-12/h12-14H,1-11H2
InChIKeyLJEYVMYEBOMQFN-UHFFFAOYSA-N
MW486.45 g/mol
LogP4.50
Rot. Bonds9

About [1-(1,1-dioxothian-4-yl)-3-(1,1,2,2,4,4,4-heptafluorobutoxy)propan-2-yl] cyclopentanecarboxylate

[1-(1,1-dioxothian-4-yl)-3-(1,1,2,2,4,4,4-heptafluorobutoxy)propan-2-yl] cyclopentanecarboxylate (PubChem CID 163579471) has the molecular formula C18H25F7O5S and a molecular weight of 486.45 g/mol. Its IUPAC name is [1-(1,1-dioxothian-4-yl)-3-(1,1,2,2,4,4,4-heptafluorobutoxy)propan-2-yl] cyclopentanecarboxylate.

Molecular Properties

Compound Name[1-(1,1-dioxothian-4-yl)-3-(1,1,2,2,4,4,4-heptafluorobutoxy)propan-2-yl] cyclopentanecarboxylate
PubChem CID163579471
Molecular FormulaC18H25F7O5S
Molecular Weight486.45 g/mol
Exact Mass486.13
IUPAC Name[1-(1,1-dioxothian-4-yl)-3-(1,1,2,2,4,4,4-heptafluorobutoxy)propan-2-yl] cyclopentanecarboxylate
SMILESO=C(OC(COC(F)(F)C(F)(F)CC(F)(F)F)CC1CCS(=O)(=O)CC1)C1CCCC1
InChIInChI=1S/C18H25F7O5S/c19-16(20,11-17(21,22)23)18(24,25)29-10-14(30-15(26)13-3-1-2-4-13)9-12-5-7-31(27,28)8-6-12/h12-14H,1-11H2
InChIKeyLJEYVMYEBOMQFN-UHFFFAOYSA-N
XLogP4.50
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(1,1-dioxothian-4-yl)-3-(1,1,2,2,4,4,4-heptafluorobutoxy)propan-2-yl] cyclopentanecarboxylate?
The IUPAC name of [1-(1,1-dioxothian-4-yl)-3-(1,1,2,2,4,4,4-heptafluorobutoxy)propan-2-yl] cyclopentanecarboxylate (CID 163579471) is [1-(1,1-dioxothian-4-yl)-3-(1,1,2,2,4,4,4-heptafluorobutoxy)propan-2-yl] cyclopentanecarboxylate.
What is the SMILES notation for [1-(1,1-dioxothian-4-yl)-3-(1,1,2,2,4,4,4-heptafluorobutoxy)propan-2-yl] cyclopentanecarboxylate?
The canonical SMILES for [1-(1,1-dioxothian-4-yl)-3-(1,1,2,2,4,4,4-heptafluorobutoxy)propan-2-yl] cyclopentanecarboxylate is O=C(OC(COC(F)(F)C(F)(F)CC(F)(F)F)CC1CCS(=O)(=O)CC1)C1CCCC1.
What is the InChIKey of [1-(1,1-dioxothian-4-yl)-3-(1,1,2,2,4,4,4-heptafluorobutoxy)propan-2-yl] cyclopentanecarboxylate?
The InChIKey is LJEYVMYEBOMQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F7O5S/c19-16(20,11-17(21,22)23)18(24,25)29-10-14(30-15(26)13-3-1-2-4-13)9-12-5-7-31(27,28)8-6-12/h12-14H,1-11H2.
What are the key properties of [1-(1,1-dioxothian-4-yl)-3-(1,1,2,2,4,4,4-heptafluorobutoxy)propan-2-yl] cyclopentanecarboxylate?
[1-(1,1-dioxothian-4-yl)-3-(1,1,2,2,4,4,4-heptafluorobutoxy)propan-2-yl] cyclopentanecarboxylate has a molecular weight of 486.45 g/mol, XLogP of 4.50, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,1-dioxothian-4-yl)-3-(1,1,2,2,4,4,4-heptafluorobutoxy)propan-2-yl] cyclopentanecarboxylate is sourced from PubChem (CID 163579471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).