methyl 4,4,5,5-tetrafluoro-1,1,3,3-tetraoxo-1,3-dithiolane-2-sulfinate

C4H4F4O6S3 — CID 59974328

IUPACmethyl 4,4,5,5-tetrafluoro-1,1,3,3-tetraoxo-1,3-dithiolane-2-sulfinate
SMILESCOS(=O)C1S(=O)(=O)C(F)(F)C(F)(F)S1(=O)=O
InChIInChI=1S/C4H4F4O6S3/c1-14-15(9)2-16(10,11)3(5,6)4(7,8)17(2,12)13/h2H,1H3
InChIKeyZIPMENGQXXRGMB-UHFFFAOYSA-N
MW320.26 g/mol
LogP-0.39
Rot. Bonds2

About methyl 4,4,5,5-tetrafluoro-1,1,3,3-tetraoxo-1,3-dithiolane-2-sulfinate

methyl 4,4,5,5-tetrafluoro-1,1,3,3-tetraoxo-1,3-dithiolane-2-sulfinate (PubChem CID 59974328) has the molecular formula C4H4F4O6S3 and a molecular weight of 320.26 g/mol. Its IUPAC name is methyl 4,4,5,5-tetrafluoro-1,1,3,3-tetraoxo-1,3-dithiolane-2-sulfinate.

Molecular Properties

Compound Namemethyl 4,4,5,5-tetrafluoro-1,1,3,3-tetraoxo-1,3-dithiolane-2-sulfinate
PubChem CID59974328
Molecular FormulaC4H4F4O6S3
Molecular Weight320.26 g/mol
Exact Mass319.91
IUPAC Namemethyl 4,4,5,5-tetrafluoro-1,1,3,3-tetraoxo-1,3-dithiolane-2-sulfinate
SMILESCOS(=O)C1S(=O)(=O)C(F)(F)C(F)(F)S1(=O)=O
InChIInChI=1S/C4H4F4O6S3/c1-14-15(9)2-16(10,11)3(5,6)4(7,8)17(2,12)13/h2H,1H3
InChIKeyZIPMENGQXXRGMB-UHFFFAOYSA-N
XLogP-0.39
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.26
LogP ≤ 5-0.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4,4,5,5-tetrafluoro-1,1,3,3-tetraoxo-1,3-dithiolane-2-sulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 6-hydroxycyclohexa-2,4-diene-1-sulfinate
CID 166697784
ethane;methyl methanesulfinate
CID 90810539
4,4,5,5-tetrafluoro-2-(trifluoromethylsulfonyl)-1,3-dithiolane 1,1,3,3-tetraoxide
CID 22095324
(4,4-difluoro-2,2-dioxooxathietan-3-yl)-tetrafluoro-methoxy-lambda6-sulfane
CID 15717519
zinc methyl sulfite
CID 88792512
4,4,5,5,6,6,7,7-octafluoro-2-methyl-1,3,2-dithiazepane 1,1,3,3-tetraoxide
CID 58997839
methyl 4,4-difluoro-2-(trifluoromethyl)cyclopentane-1-carboxylate
CID 167239486
lithium 4,4,5,5-tetrafluoro-1lambda6,3lambda6-dithia-2-azanidacyclopentane 1,1,3,3-tetraoxide
CID 14123337
2-methoxy-2-methylpropane;thionyl dichloride
CID 87282142
methyl 3-fluoropropane-1-sulfinate
CID 89243180
4,4,5,5,6-pentafluoro-6-methyl-1,3,2-dithiazinane 1,1,3,3-tetraoxide
CID 58341496
dimethyl carbonate;ethane
CID 160632176

Frequently Asked Questions

What is the IUPAC name of methyl 4,4,5,5-tetrafluoro-1,1,3,3-tetraoxo-1,3-dithiolane-2-sulfinate?
The IUPAC name of methyl 4,4,5,5-tetrafluoro-1,1,3,3-tetraoxo-1,3-dithiolane-2-sulfinate (CID 59974328) is methyl 4,4,5,5-tetrafluoro-1,1,3,3-tetraoxo-1,3-dithiolane-2-sulfinate.
What is the SMILES notation for methyl 4,4,5,5-tetrafluoro-1,1,3,3-tetraoxo-1,3-dithiolane-2-sulfinate?
The canonical SMILES for methyl 4,4,5,5-tetrafluoro-1,1,3,3-tetraoxo-1,3-dithiolane-2-sulfinate is COS(=O)C1S(=O)(=O)C(F)(F)C(F)(F)S1(=O)=O.
What is the InChIKey of methyl 4,4,5,5-tetrafluoro-1,1,3,3-tetraoxo-1,3-dithiolane-2-sulfinate?
The InChIKey is ZIPMENGQXXRGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F4O6S3/c1-14-15(9)2-16(10,11)3(5,6)4(7,8)17(2,12)13/h2H,1H3.
What are the key properties of methyl 4,4,5,5-tetrafluoro-1,1,3,3-tetraoxo-1,3-dithiolane-2-sulfinate?
methyl 4,4,5,5-tetrafluoro-1,1,3,3-tetraoxo-1,3-dithiolane-2-sulfinate has a molecular weight of 320.26 g/mol, XLogP of -0.39, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4,5,5-tetrafluoro-1,1,3,3-tetraoxo-1,3-dithiolane-2-sulfinate is sourced from PubChem (CID 59974328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).