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

C20H32F4O5S — CID 163591393

IUPAC[1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3,5,5-tetrafluorohexan-2-yl] cyclohexanecarboxylate
SMILESCC(F)(F)CC(F)(F)C(COCCC1CCS(=O)(=O)CC1)OC(=O)C1CCCCC1
InChIInChI=1S/C20H32F4O5S/c1-19(21,22)14-20(23,24)17(29-18(25)16-5-3-2-4-6-16)13-28-10-7-15-8-11-30(26,27)12-9-15/h15-17H,2-14H2,1H3
InChIKeyFOUAUPDGZXGNLW-UHFFFAOYSA-N
MW460.53 g/mol
LogP4.39
Rot. Bonds10

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

[1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3,5,5-tetrafluorohexan-2-yl] cyclohexanecarboxylate (PubChem CID 163591393) has the molecular formula C20H32F4O5S and a molecular weight of 460.53 g/mol. Its IUPAC name is [1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3,5,5-tetrafluorohexan-2-yl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3,5,5-tetrafluorohexan-2-yl] cyclohexanecarboxylate
PubChem CID163591393
Molecular FormulaC20H32F4O5S
Molecular Weight460.53 g/mol
Exact Mass460.19
IUPAC Name[1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3,5,5-tetrafluorohexan-2-yl] cyclohexanecarboxylate
SMILESCC(F)(F)CC(F)(F)C(COCCC1CCS(=O)(=O)CC1)OC(=O)C1CCCCC1
InChIInChI=1S/C20H32F4O5S/c1-19(21,22)14-20(23,24)17(29-18(25)16-5-3-2-4-6-16)13-28-10-7-15-8-11-30(26,27)12-9-15/h15-17H,2-14H2,1H3
InChIKeyFOUAUPDGZXGNLW-UHFFFAOYSA-N
XLogP4.39
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.39
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] cyclohexanecarboxylate?
The IUPAC name of [1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3,5,5-tetrafluorohexan-2-yl] cyclohexanecarboxylate (CID 163591393) is [1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3,5,5-tetrafluorohexan-2-yl] cyclohexanecarboxylate.
What is the SMILES notation for [1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3,5,5-tetrafluorohexan-2-yl] cyclohexanecarboxylate?
The canonical SMILES for [1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3,5,5-tetrafluorohexan-2-yl] cyclohexanecarboxylate is CC(F)(F)CC(F)(F)C(COCCC1CCS(=O)(=O)CC1)OC(=O)C1CCCCC1.
What is the InChIKey of [1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3,5,5-tetrafluorohexan-2-yl] cyclohexanecarboxylate?
The InChIKey is FOUAUPDGZXGNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32F4O5S/c1-19(21,22)14-20(23,24)17(29-18(25)16-5-3-2-4-6-16)13-28-10-7-15-8-11-30(26,27)12-9-15/h15-17H,2-14H2,1H3.
What are the key properties of [1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3,5,5-tetrafluorohexan-2-yl] cyclohexanecarboxylate?
[1-[2-(1,1-dioxothian-4-yl)ethoxy]-3,3,5,5-tetrafluorohexan-2-yl] cyclohexanecarboxylate has a molecular weight of 460.53 g/mol, XLogP of 4.39, 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] cyclohexanecarboxylate is sourced from PubChem (CID 163591393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).