3,4-difluoro-3,4-bis(1,1,2,2,3,3,3-heptafluoropropoxy)oxathietane 2,2-dioxide

C8F16O5S — CID 134882125

IUPAC3,4-difluoro-3,4-bis(1,1,2,2,3,3,3-heptafluoropropoxy)oxathietane 2,2-dioxide
SMILESO=S1(=O)OC(F)(OC(F)(F)C(F)(F)C(F)(F)F)C1(F)OC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8F16O5S/c9-1(10,3(13,14)15)5(19,20)27-7(23)8(24,30(25,26)29-7)28-6(21,22)2(11,12)4(16,17)18
InChIKeyMHTFEQZSKFWPCR-UHFFFAOYSA-N
MW512.12 g/mol
LogP4.21
Rot. Bonds6

About 3,4-difluoro-3,4-bis(1,1,2,2,3,3,3-heptafluoropropoxy)oxathietane 2,2-dioxide

3,4-difluoro-3,4-bis(1,1,2,2,3,3,3-heptafluoropropoxy)oxathietane 2,2-dioxide (PubChem CID 134882125) has the molecular formula C8F16O5S and a molecular weight of 512.12 g/mol. Its IUPAC name is 3,4-difluoro-3,4-bis(1,1,2,2,3,3,3-heptafluoropropoxy)oxathietane 2,2-dioxide.

Molecular Properties

Compound Name3,4-difluoro-3,4-bis(1,1,2,2,3,3,3-heptafluoropropoxy)oxathietane 2,2-dioxide
PubChem CID134882125
Molecular FormulaC8F16O5S
Molecular Weight512.12 g/mol
Exact Mass511.92
IUPAC Name3,4-difluoro-3,4-bis(1,1,2,2,3,3,3-heptafluoropropoxy)oxathietane 2,2-dioxide
SMILESO=S1(=O)OC(F)(OC(F)(F)C(F)(F)C(F)(F)F)C1(F)OC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8F16O5S/c9-1(10,3(13,14)15)5(19,20)27-7(23)8(24,30(25,26)29-7)28-6(21,22)2(11,12)4(16,17)18
InChIKeyMHTFEQZSKFWPCR-UHFFFAOYSA-N
XLogP4.21
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.12
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)-3,3-bis(trifluoromethyl)oxathietane 2,2-dioxide
CID 134882247
cis-(4R,6S)-1,1,2,2,3,3,4,5,5,6-decafluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)-6-(1,1,2,2,2-pentafluoroethyl)cyclohexane
CID 97291005
3,4,4-trifluoro-3-[1,1,2,2-tetrafluoro-2-(3,4,4-trifluoro-2,2-dioxooxathietan-3-yl)ethyl]oxathietane 2,2-dioxide
CID 14203451
2,2,3-trifluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)bicyclo[2.2.1]heptane
CID 59651421
difluoro(1,1,2,2,3,3,3-heptafluoropropoxy)borane
CID 158763701
CID 175811708
CID 175811708
(1R,2R,4S,5R,6R)-3,3,4-trifluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)tricyclo[4.2.1.02,5]non-7-ene
CID 124934393
1,1,1,2,2,3,3-heptafluoro-3-(1,1,2,2,2-pentafluoroethoxy)propane
CID 10968705
3,4,4,5,5,6-hexafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)cyclohexene
CID 151074158
4,4,5-trifluoro-5-(1,1,2,2,3,3-hexafluoro-3-methoxypropoxy)-2-methyl-2-(trifluoromethyl)-1,3-dioxolane
CID 90337457
1,1,1,2,2,3,3-heptafluoro-3-(1,1,2,2,2-pentafluoroethoxy)propane;methane
CID 160879773
1-chlorosulfonyloxy-1,1,2,2,3,3,3-heptafluoropropane
CID 24972775

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-3,4-bis(1,1,2,2,3,3,3-heptafluoropropoxy)oxathietane 2,2-dioxide?
The IUPAC name of 3,4-difluoro-3,4-bis(1,1,2,2,3,3,3-heptafluoropropoxy)oxathietane 2,2-dioxide (CID 134882125) is 3,4-difluoro-3,4-bis(1,1,2,2,3,3,3-heptafluoropropoxy)oxathietane 2,2-dioxide.
What is the SMILES notation for 3,4-difluoro-3,4-bis(1,1,2,2,3,3,3-heptafluoropropoxy)oxathietane 2,2-dioxide?
The canonical SMILES for 3,4-difluoro-3,4-bis(1,1,2,2,3,3,3-heptafluoropropoxy)oxathietane 2,2-dioxide is O=S1(=O)OC(F)(OC(F)(F)C(F)(F)C(F)(F)F)C1(F)OC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,4-difluoro-3,4-bis(1,1,2,2,3,3,3-heptafluoropropoxy)oxathietane 2,2-dioxide?
The InChIKey is MHTFEQZSKFWPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8F16O5S/c9-1(10,3(13,14)15)5(19,20)27-7(23)8(24,30(25,26)29-7)28-6(21,22)2(11,12)4(16,17)18.
What are the key properties of 3,4-difluoro-3,4-bis(1,1,2,2,3,3,3-heptafluoropropoxy)oxathietane 2,2-dioxide?
3,4-difluoro-3,4-bis(1,1,2,2,3,3,3-heptafluoropropoxy)oxathietane 2,2-dioxide has a molecular weight of 512.12 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-3,4-bis(1,1,2,2,3,3,3-heptafluoropropoxy)oxathietane 2,2-dioxide is sourced from PubChem (CID 134882125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).