4,9-difluoro-1,3,6-trioxa-2λ6,7λ6-dithiaspiro[4.4]nonane 2,2,7,7-tetraoxide

C4H4F2O7S2 — CID 130334798

IUPAC4,9-difluoro-1,3,6-trioxa-2λ6,7λ6-dithiaspiro[4.4]nonane 2,2,7,7-tetraoxide
SMILESO=S1(=O)CC(F)C2(O1)OS(=O)(=O)OC2F
InChIInChI=1S/C4H4F2O7S2/c5-2-1-14(7,8)12-4(2)3(6)11-15(9,10)13-4/h2-3H,1H2
InChIKeyJHYCQKKCCIMUNZ-UHFFFAOYSA-N
MW266.20 g/mol
LogP-1.03
Rot. Bonds

About 4,9-difluoro-1,3,6-trioxa-2λ6,7λ6-dithiaspiro[4.4]nonane 2,2,7,7-tetraoxide

4,9-difluoro-1,3,6-trioxa-2λ6,7λ6-dithiaspiro[4.4]nonane 2,2,7,7-tetraoxide (PubChem CID 130334798) has the molecular formula C4H4F2O7S2 and a molecular weight of 266.20 g/mol. Its IUPAC name is 4,9-difluoro-1,3,6-trioxa-2λ6,7λ6-dithiaspiro[4.4]nonane 2,2,7,7-tetraoxide.

Molecular Properties

Compound Name4,9-difluoro-1,3,6-trioxa-2λ6,7λ6-dithiaspiro[4.4]nonane 2,2,7,7-tetraoxide
PubChem CID130334798
Molecular FormulaC4H4F2O7S2
Molecular Weight266.20 g/mol
Exact Mass265.94
IUPAC Name4,9-difluoro-1,3,6-trioxa-2λ6,7λ6-dithiaspiro[4.4]nonane 2,2,7,7-tetraoxide
SMILESO=S1(=O)CC(F)C2(O1)OS(=O)(=O)OC2F
InChIInChI=1S/C4H4F2O7S2/c5-2-1-14(7,8)12-4(2)3(6)11-15(9,10)13-4/h2-3H,1H2
InChIKeyJHYCQKKCCIMUNZ-UHFFFAOYSA-N
XLogP-1.03
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.20
LogP ≤ 5-1.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4S)-1,4,6,9-tetrafluoro-2,7-dioxa-3λ6,8λ6-dithiaspiro[4.4]nonane 3,3,8,8-tetraoxide
CID 130351250
4,4,5-trimethyl-1,3,2-dioxathiolane 2,2-dioxide
CID 140558399
5-ethynyl-4-fluorooxathiolane 2,2-dioxide
CID 88889801
4-fluoro-5-methylidene-1,2,5-oxadithiolane 2,2,5-trioxide
CID 163421589
(5-fluoro-2,2-dioxooxathiolan-4-yl) N-amino-N-methylsulfonylcarbamate
CID 167046425
(5-fluoro-2,2-dioxooxathiolan-4-yl) propanoate
CID 90002969
3,6-difluoro-1,4,2,5-dioxadithiane 2,2,5,5-tetraoxide
CID 86065882
4-chloro-4,5,5-trifluoro-1,3,2-dioxathiolane 2,2-dioxide
CID 158657256
(5-fluoro-2,2-dioxooxathiolan-4-yl) methanesulfonate
CID 155217737
(5-fluoro-2,2-dioxooxathiolan-4-yl) propyl carbonate
CID 90002566
2,3,4-trifluoro-3-(fluoromethyl)thiolane 1,1-dioxide
CID 87128380
4-fluoro-4-(trifluoromethyl)oxathietane 2,2-dioxide
CID 134896403

Frequently Asked Questions

What is the IUPAC name of 4,9-difluoro-1,3,6-trioxa-2λ6,7λ6-dithiaspiro[4.4]nonane 2,2,7,7-tetraoxide?
The IUPAC name of 4,9-difluoro-1,3,6-trioxa-2λ6,7λ6-dithiaspiro[4.4]nonane 2,2,7,7-tetraoxide (CID 130334798) is 4,9-difluoro-1,3,6-trioxa-2λ6,7λ6-dithiaspiro[4.4]nonane 2,2,7,7-tetraoxide.
What is the SMILES notation for 4,9-difluoro-1,3,6-trioxa-2λ6,7λ6-dithiaspiro[4.4]nonane 2,2,7,7-tetraoxide?
The canonical SMILES for 4,9-difluoro-1,3,6-trioxa-2λ6,7λ6-dithiaspiro[4.4]nonane 2,2,7,7-tetraoxide is O=S1(=O)CC(F)C2(O1)OS(=O)(=O)OC2F.
What is the InChIKey of 4,9-difluoro-1,3,6-trioxa-2λ6,7λ6-dithiaspiro[4.4]nonane 2,2,7,7-tetraoxide?
The InChIKey is JHYCQKKCCIMUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F2O7S2/c5-2-1-14(7,8)12-4(2)3(6)11-15(9,10)13-4/h2-3H,1H2.
What are the key properties of 4,9-difluoro-1,3,6-trioxa-2λ6,7λ6-dithiaspiro[4.4]nonane 2,2,7,7-tetraoxide?
4,9-difluoro-1,3,6-trioxa-2λ6,7λ6-dithiaspiro[4.4]nonane 2,2,7,7-tetraoxide has a molecular weight of 266.20 g/mol, XLogP of -1.03, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-difluoro-1,3,6-trioxa-2λ6,7λ6-dithiaspiro[4.4]nonane 2,2,7,7-tetraoxide is sourced from PubChem (CID 130334798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).