[1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3,5,5-tetrafluorohexan-2-yl] 2,2-dimethylpropanoate

C18H30F4O5S — CID 163591392

IUPAC[1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3,5,5-tetrafluorohexan-2-yl] 2,2-dimethylpropanoate
SMILESCC(F)(F)CC(F)(F)C(COCCC1CCS(=O)(=O)CC1)OC(=O)C(C)(C)C
InChIInChI=1S/C18H30F4O5S/c1-16(2,3)15(23)27-14(18(21,22)12-17(4,19)20)11-26-8-5-13-6-9-28(24,25)10-7-13/h13-14H,5-12H2,1-4H3
InChIKeyDOESRLRXKJXFQH-UHFFFAOYSA-N
MW434.49 g/mol
LogP3.86
Rot. Bonds9

About [1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3,5,5-tetrafluorohexan-2-yl] 2,2-dimethylpropanoate

[1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3,5,5-tetrafluorohexan-2-yl] 2,2-dimethylpropanoate (PubChem CID 163591392) has the molecular formula C18H30F4O5S and a molecular weight of 434.49 g/mol. Its IUPAC name is [1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3,5,5-tetrafluorohexan-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3,5,5-tetrafluorohexan-2-yl] 2,2-dimethylpropanoate
PubChem CID163591392
Molecular FormulaC18H30F4O5S
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Name[1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3,5,5-tetrafluorohexan-2-yl] 2,2-dimethylpropanoate
SMILESCC(F)(F)CC(F)(F)C(COCCC1CCS(=O)(=O)CC1)OC(=O)C(C)(C)C
InChIInChI=1S/C18H30F4O5S/c1-16(2,3)15(23)27-14(18(21,22)12-17(4,19)20)11-26-8-5-13-6-9-28(24,25)10-7-13/h13-14H,5-12H2,1-4H3
InChIKeyDOESRLRXKJXFQH-UHFFFAOYSA-N
XLogP3.86
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3,5,5-tetrafluorohexan-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3,5,5-tetrafluorohexan-2-yl] 2,2-dimethylpropanoate (CID 163591392) is [1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3,5,5-tetrafluorohexan-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3,5,5-tetrafluorohexan-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3,5,5-tetrafluorohexan-2-yl] 2,2-dimethylpropanoate is CC(F)(F)CC(F)(F)C(COCCC1CCS(=O)(=O)CC1)OC(=O)C(C)(C)C.
What is the InChIKey of [1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3,5,5-tetrafluorohexan-2-yl] 2,2-dimethylpropanoate?
The InChIKey is DOESRLRXKJXFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30F4O5S/c1-16(2,3)15(23)27-14(18(21,22)12-17(4,19)20)11-26-8-5-13-6-9-28(24,25)10-7-13/h13-14H,5-12H2,1-4H3.
What are the key properties of [1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3,5,5-tetrafluorohexan-2-yl] 2,2-dimethylpropanoate?
[1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3,5,5-tetrafluorohexan-2-yl] 2,2-dimethylpropanoate has a molecular weight of 434.49 g/mol, XLogP of 3.86, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3,5,5-tetrafluorohexan-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 163591392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).