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

C14H22F4O5S — CID 163618578

IUPAC[1-(1,1-dioxothian-4-yl)-3-(1,1,2,2-tetrafluoropropoxy)propan-2-yl] propanoate
SMILESCCC(=O)OC(COC(F)(F)C(C)(F)F)CC1CCS(=O)(=O)CC1
InChIInChI=1S/C14H22F4O5S/c1-3-12(19)23-11(9-22-14(17,18)13(2,15)16)8-10-4-6-24(20,21)7-5-10/h10-11H,3-9H2,1-2H3
InChIKeyBWWWYDQKOKBVGC-UHFFFAOYSA-N
MW378.38 g/mol
LogP2.79
Rot. Bonds8

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

[1-(1,1-dioxothian-4-yl)-3-(1,1,2,2-tetrafluoropropoxy)propan-2-yl] propanoate (PubChem CID 163618578) has the molecular formula C14H22F4O5S and a molecular weight of 378.38 g/mol. Its IUPAC name is [1-(1,1-dioxothian-4-yl)-3-(1,1,2,2-tetrafluoropropoxy)propan-2-yl] propanoate.

Molecular Properties

Compound Name[1-(1,1-dioxothian-4-yl)-3-(1,1,2,2-tetrafluoropropoxy)propan-2-yl] propanoate
PubChem CID163618578
Molecular FormulaC14H22F4O5S
Molecular Weight378.38 g/mol
Exact Mass378.11
IUPAC Name[1-(1,1-dioxothian-4-yl)-3-(1,1,2,2-tetrafluoropropoxy)propan-2-yl] propanoate
SMILESCCC(=O)OC(COC(F)(F)C(C)(F)F)CC1CCS(=O)(=O)CC1
InChIInChI=1S/C14H22F4O5S/c1-3-12(19)23-11(9-22-14(17,18)13(2,15)16)8-10-4-6-24(20,21)7-5-10/h10-11H,3-9H2,1-2H3
InChIKeyBWWWYDQKOKBVGC-UHFFFAOYSA-N
XLogP2.79
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 52.79
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-tetrafluoropropoxy)propan-2-yl] propanoate?
The IUPAC name of [1-(1,1-dioxothian-4-yl)-3-(1,1,2,2-tetrafluoropropoxy)propan-2-yl] propanoate (CID 163618578) is [1-(1,1-dioxothian-4-yl)-3-(1,1,2,2-tetrafluoropropoxy)propan-2-yl] propanoate.
What is the SMILES notation for [1-(1,1-dioxothian-4-yl)-3-(1,1,2,2-tetrafluoropropoxy)propan-2-yl] propanoate?
The canonical SMILES for [1-(1,1-dioxothian-4-yl)-3-(1,1,2,2-tetrafluoropropoxy)propan-2-yl] propanoate is CCC(=O)OC(COC(F)(F)C(C)(F)F)CC1CCS(=O)(=O)CC1.
What is the InChIKey of [1-(1,1-dioxothian-4-yl)-3-(1,1,2,2-tetrafluoropropoxy)propan-2-yl] propanoate?
The InChIKey is BWWWYDQKOKBVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F4O5S/c1-3-12(19)23-11(9-22-14(17,18)13(2,15)16)8-10-4-6-24(20,21)7-5-10/h10-11H,3-9H2,1-2H3.
What are the key properties of [1-(1,1-dioxothian-4-yl)-3-(1,1,2,2-tetrafluoropropoxy)propan-2-yl] propanoate?
[1-(1,1-dioxothian-4-yl)-3-(1,1,2,2-tetrafluoropropoxy)propan-2-yl] propanoate has a molecular weight of 378.38 g/mol, XLogP of 2.79, 8 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-tetrafluoropropoxy)propan-2-yl] propanoate is sourced from PubChem (CID 163618578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).