bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl carbonofluoridate);1,1,1,4-tetrafluorobutane;1,1,1,8-tetrafluorooctane

C28H34F10O8S2 — CID 91354346

IUPACbis(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl carbonofluoridate);1,1,1,4-tetrafluorobutane;1,1,1,8-tetrafluorooctane
SMILESFCCCC(F)(F)F.FCCCCCCCC(F)(F)F.O=C(F)OCC1COc2cscc2O1.O=C(F)OCC1COc2cscc2O1
InChIInChI=1S/C8H14F4.2C8H7FO4S.C4H6F4/c9-7-5-3-1-2-4-6-8(10,11)12;2*9-8(10)12-2-5-1-11-6-3-14-4-7(6)13-5;5-3-1-2-4(6,7)8/h1-7H2;2*3-5H,1-2H2;1-3H2
InChIKeyXHBLISIARKAXEW-UHFFFAOYSA-N
MW752.69 g/mol
LogP10.15
Rot. Bonds12

About bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl carbonofluoridate);1,1,1,4-tetrafluorobutane;1,1,1,8-tetrafluorooctane

bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl carbonofluoridate);1,1,1,4-tetrafluorobutane;1,1,1,8-tetrafluorooctane (PubChem CID 91354346) has the molecular formula C28H34F10O8S2 and a molecular weight of 752.69 g/mol. Its IUPAC name is bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl carbonofluoridate);1,1,1,4-tetrafluorobutane;1,1,1,8-tetrafluorooctane.

Molecular Properties

Compound Namebis(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl carbonofluoridate);1,1,1,4-tetrafluorobutane;1,1,1,8-tetrafluorooctane
PubChem CID91354346
Molecular FormulaC28H34F10O8S2
Molecular Weight752.69 g/mol
Exact Mass752.15
IUPAC Namebis(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl carbonofluoridate);1,1,1,4-tetrafluorobutane;1,1,1,8-tetrafluorooctane
SMILESFCCCC(F)(F)F.FCCCCCCCC(F)(F)F.O=C(F)OCC1COc2cscc2O1.O=C(F)OCC1COc2cscc2O1
InChIInChI=1S/C8H14F4.2C8H7FO4S.C4H6F4/c9-7-5-3-1-2-4-6-8(10,11)12;2*9-8(10)12-2-5-1-11-6-3-14-4-7(6)13-5;5-3-1-2-4(6,7)8/h1-7H2;2*3-5H,1-2H2;1-3H2
InChIKeyXHBLISIARKAXEW-UHFFFAOYSA-N
XLogP10.15
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.69
LogP ≤ 510.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl hydrogen carbonate
CID 142879820
6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)hexan-1-amine
CID 86096746
2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl ethenyl carbonate
CID 146619151
2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)acetohydrazide
CID 20758010
3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)propanoic acid
CID 45122038
3-[2-(2-methoxyethoxy)ethoxymethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 158165895
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
2,3-dihydrothieno[3,4-b][1,4]dioxin-3-amine
CID 139489964
5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)-4,4-dimethylpentanoic acid
CID 175163328
ethyl 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)-2-sulfanylacetate
CID 87767598
trimethylsilyl 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)acetate
CID 20758025
3-[[4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxymethyl)cyclohexyl]methoxymethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 142745537

Frequently Asked Questions

What is the IUPAC name of bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl carbonofluoridate);1,1,1,4-tetrafluorobutane;1,1,1,8-tetrafluorooctane?
The IUPAC name of bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl carbonofluoridate);1,1,1,4-tetrafluorobutane;1,1,1,8-tetrafluorooctane (CID 91354346) is bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl carbonofluoridate);1,1,1,4-tetrafluorobutane;1,1,1,8-tetrafluorooctane.
What is the SMILES notation for bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl carbonofluoridate);1,1,1,4-tetrafluorobutane;1,1,1,8-tetrafluorooctane?
The canonical SMILES for bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl carbonofluoridate);1,1,1,4-tetrafluorobutane;1,1,1,8-tetrafluorooctane is FCCCC(F)(F)F.FCCCCCCCC(F)(F)F.O=C(F)OCC1COc2cscc2O1.O=C(F)OCC1COc2cscc2O1.
What is the InChIKey of bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl carbonofluoridate);1,1,1,4-tetrafluorobutane;1,1,1,8-tetrafluorooctane?
The InChIKey is XHBLISIARKAXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F4.2C8H7FO4S.C4H6F4/c9-7-5-3-1-2-4-6-8(10,11)12;2*9-8(10)12-2-5-1-11-6-3-14-4-7(6)13-5;5-3-1-2-4(6,7)8/h1-7H2;2*3-5H,1-2H2;1-3H2.
What are the key properties of bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl carbonofluoridate);1,1,1,4-tetrafluorobutane;1,1,1,8-tetrafluorooctane?
bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl carbonofluoridate);1,1,1,4-tetrafluorobutane;1,1,1,8-tetrafluorooctane has a molecular weight of 752.69 g/mol, XLogP of 10.15, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl carbonofluoridate);1,1,1,4-tetrafluorobutane;1,1,1,8-tetrafluorooctane is sourced from PubChem (CID 91354346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).