3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptoxymethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine

C14H7F15O3S — CID 21022197

IUPAC3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptoxymethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OCC1COc2cscc2O1
InChIInChI=1S/C14H7F15O3S/c15-8(16,9(17,18)11(21,22)13(25,26)27)10(19,20)12(23,24)14(28,29)31-2-5-1-30-6-3-33-4-7(6)32-5/h3-5H,1-2H2
InChIKeyIXDVTBVZSBDCPI-UHFFFAOYSA-N
MW540.24 g/mol
LogP6.24
Rot. Bonds8

About 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptoxymethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine

3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptoxymethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine (PubChem CID 21022197) has the molecular formula C14H7F15O3S and a molecular weight of 540.24 g/mol. Its IUPAC name is 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptoxymethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine.

Molecular Properties

Compound Name3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptoxymethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
PubChem CID21022197
Molecular FormulaC14H7F15O3S
Molecular Weight540.24 g/mol
Exact Mass539.99
IUPAC Name3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptoxymethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OCC1COc2cscc2O1
InChIInChI=1S/C14H7F15O3S/c15-8(16,9(17,18)11(21,22)13(25,26)27)10(19,20)12(23,24)14(28,29)31-2-5-1-30-6-3-33-4-7(6)32-5/h3-5H,1-2H2
InChIKeyIXDVTBVZSBDCPI-UHFFFAOYSA-N
XLogP6.24
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.24
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptoxymethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptoxymethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The IUPAC name of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptoxymethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine (CID 21022197) is 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptoxymethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine.
What is the SMILES notation for 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptoxymethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The canonical SMILES for 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptoxymethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OCC1COc2cscc2O1.
What is the InChIKey of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptoxymethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The InChIKey is IXDVTBVZSBDCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F15O3S/c15-8(16,9(17,18)11(21,22)13(25,26)27)10(19,20)12(23,24)14(28,29)31-2-5-1-30-6-3-33-4-7(6)32-5/h3-5H,1-2H2.
What are the key properties of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptoxymethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine?
3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptoxymethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine has a molecular weight of 540.24 g/mol, XLogP of 6.24, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptoxymethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine is sourced from PubChem (CID 21022197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).