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

C17H28F4O5S — CID 163591391

IUPAC[1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3,5,5-tetrafluorohexan-2-yl] 2-methylpropanoate
SMILESCC(C)C(=O)OC(COCCC1CCS(=O)(=O)CC1)C(F)(F)CC(C)(F)F
InChIInChI=1S/C17H28F4O5S/c1-12(2)15(22)26-14(17(20,21)11-16(3,18)19)10-25-7-4-13-5-8-27(23,24)9-6-13/h12-14H,4-11H2,1-3H3
InChIKeyFFNWFWAROYDDIG-UHFFFAOYSA-N
MW420.47 g/mol
LogP3.47
Rot. Bonds10

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

[1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3,5,5-tetrafluorohexan-2-yl] 2-methylpropanoate (PubChem CID 163591391) has the molecular formula C17H28F4O5S and a molecular weight of 420.47 g/mol. Its IUPAC name is [1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3,5,5-tetrafluorohexan-2-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3,5,5-tetrafluorohexan-2-yl] 2-methylpropanoate
PubChem CID163591391
Molecular FormulaC17H28F4O5S
Molecular Weight420.47 g/mol
Exact Mass420.16
IUPAC Name[1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3,5,5-tetrafluorohexan-2-yl] 2-methylpropanoate
SMILESCC(C)C(=O)OC(COCCC1CCS(=O)(=O)CC1)C(F)(F)CC(C)(F)F
InChIInChI=1S/C17H28F4O5S/c1-12(2)15(22)26-14(17(20,21)11-16(3,18)19)10-25-7-4-13-5-8-27(23,24)9-6-13/h12-14H,4-11H2,1-3H3
InChIKeyFFNWFWAROYDDIG-UHFFFAOYSA-N
XLogP3.47
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.47
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-methylpropanoate?
The IUPAC name of [1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3,5,5-tetrafluorohexan-2-yl] 2-methylpropanoate (CID 163591391) is [1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3,5,5-tetrafluorohexan-2-yl] 2-methylpropanoate.
What is the SMILES notation for [1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3,5,5-tetrafluorohexan-2-yl] 2-methylpropanoate?
The canonical SMILES for [1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3,5,5-tetrafluorohexan-2-yl] 2-methylpropanoate is CC(C)C(=O)OC(COCCC1CCS(=O)(=O)CC1)C(F)(F)CC(C)(F)F.
What is the InChIKey of [1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3,5,5-tetrafluorohexan-2-yl] 2-methylpropanoate?
The InChIKey is FFNWFWAROYDDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F4O5S/c1-12(2)15(22)26-14(17(20,21)11-16(3,18)19)10-25-7-4-13-5-8-27(23,24)9-6-13/h12-14H,4-11H2,1-3H3.
What are the key properties of [1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3,5,5-tetrafluorohexan-2-yl] 2-methylpropanoate?
[1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3,5,5-tetrafluorohexan-2-yl] 2-methylpropanoate has a molecular weight of 420.47 g/mol, XLogP of 3.47, 10 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-methylpropanoate is sourced from PubChem (CID 163591391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).