[1-(1,1-dioxothian-4-yl)-3-(1,1,2,2,2-pentafluoroethoxy)propan-2-yl] propanoate

C13H19F5O5S — CID 163618577

IUPAC[1-(1,1-dioxothian-4-yl)-3-(1,1,2,2,2-pentafluoroethoxy)propan-2-yl] propanoate
SMILESCCC(=O)OC(COC(F)(F)C(F)(F)F)CC1CCS(=O)(=O)CC1
InChIInChI=1S/C13H19F5O5S/c1-2-11(19)23-10(8-22-13(17,18)12(14,15)16)7-9-3-5-24(20,21)6-4-9/h9-10H,2-8H2,1H3
InChIKeyYPDCEWJZXPXSAX-UHFFFAOYSA-N
MW382.35 g/mol
LogP2.69
Rot. Bonds7

About [1-(1,1-dioxothian-4-yl)-3-(1,1,2,2,2-pentafluoroethoxy)propan-2-yl] propanoate

[1-(1,1-dioxothian-4-yl)-3-(1,1,2,2,2-pentafluoroethoxy)propan-2-yl] propanoate (PubChem CID 163618577) has the molecular formula C13H19F5O5S and a molecular weight of 382.35 g/mol. Its IUPAC name is [1-(1,1-dioxothian-4-yl)-3-(1,1,2,2,2-pentafluoroethoxy)propan-2-yl] propanoate.

Molecular Properties

Compound Name[1-(1,1-dioxothian-4-yl)-3-(1,1,2,2,2-pentafluoroethoxy)propan-2-yl] propanoate
PubChem CID163618577
Molecular FormulaC13H19F5O5S
Molecular Weight382.35 g/mol
Exact Mass382.09
IUPAC Name[1-(1,1-dioxothian-4-yl)-3-(1,1,2,2,2-pentafluoroethoxy)propan-2-yl] propanoate
SMILESCCC(=O)OC(COC(F)(F)C(F)(F)F)CC1CCS(=O)(=O)CC1
InChIInChI=1S/C13H19F5O5S/c1-2-11(19)23-10(8-22-13(17,18)12(14,15)16)7-9-3-5-24(20,21)6-4-9/h9-10H,2-8H2,1H3
InChIKeyYPDCEWJZXPXSAX-UHFFFAOYSA-N
XLogP2.69
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.35
LogP ≤ 52.69
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-(1,1,2,2,2-pentafluoroethoxy)propan-2-yl] propanoate?
The IUPAC name of [1-(1,1-dioxothian-4-yl)-3-(1,1,2,2,2-pentafluoroethoxy)propan-2-yl] propanoate (CID 163618577) is [1-(1,1-dioxothian-4-yl)-3-(1,1,2,2,2-pentafluoroethoxy)propan-2-yl] propanoate.
What is the SMILES notation for [1-(1,1-dioxothian-4-yl)-3-(1,1,2,2,2-pentafluoroethoxy)propan-2-yl] propanoate?
The canonical SMILES for [1-(1,1-dioxothian-4-yl)-3-(1,1,2,2,2-pentafluoroethoxy)propan-2-yl] propanoate is CCC(=O)OC(COC(F)(F)C(F)(F)F)CC1CCS(=O)(=O)CC1.
What is the InChIKey of [1-(1,1-dioxothian-4-yl)-3-(1,1,2,2,2-pentafluoroethoxy)propan-2-yl] propanoate?
The InChIKey is YPDCEWJZXPXSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F5O5S/c1-2-11(19)23-10(8-22-13(17,18)12(14,15)16)7-9-3-5-24(20,21)6-4-9/h9-10H,2-8H2,1H3.
What are the key properties of [1-(1,1-dioxothian-4-yl)-3-(1,1,2,2,2-pentafluoroethoxy)propan-2-yl] propanoate?
[1-(1,1-dioxothian-4-yl)-3-(1,1,2,2,2-pentafluoroethoxy)propan-2-yl] propanoate has a molecular weight of 382.35 g/mol, XLogP of 2.69, 7 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-(1,1,2,2,2-pentafluoroethoxy)propan-2-yl] propanoate is sourced from PubChem (CID 163618577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).