3,3-difluoro-1,4,2,5-dioxadithiane 2,2,5,5-tetraoxide

C2H2F2O6S2 — CID 87128126

IUPAC3,3-difluoro-1,4,2,5-dioxadithiane 2,2,5,5-tetraoxide
SMILESO=S1(=O)COS(=O)(=O)C(F)(F)O1
InChIInChI=1S/C2H2F2O6S2/c3-2(4)10-11(5,6)1-9-12(2,7)8/h1H2
InChIKeyVTAGOOOKWHHWRQ-UHFFFAOYSA-N
MW224.16 g/mol
LogP-0.80
Rot. Bonds

About 3,3-difluoro-1,4,2,5-dioxadithiane 2,2,5,5-tetraoxide

3,3-difluoro-1,4,2,5-dioxadithiane 2,2,5,5-tetraoxide (PubChem CID 87128126) has the molecular formula C2H2F2O6S2 and a molecular weight of 224.16 g/mol. Its IUPAC name is 3,3-difluoro-1,4,2,5-dioxadithiane 2,2,5,5-tetraoxide.

Molecular Properties

Compound Name3,3-difluoro-1,4,2,5-dioxadithiane 2,2,5,5-tetraoxide
PubChem CID87128126
Molecular FormulaC2H2F2O6S2
Molecular Weight224.16 g/mol
Exact Mass223.93
IUPAC Name3,3-difluoro-1,4,2,5-dioxadithiane 2,2,5,5-tetraoxide
SMILESO=S1(=O)COS(=O)(=O)C(F)(F)O1
InChIInChI=1S/C2H2F2O6S2/c3-2(4)10-11(5,6)1-9-12(2,7)8/h1H2
InChIKeyVTAGOOOKWHHWRQ-UHFFFAOYSA-N
XLogP-0.80
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.16
LogP ≤ 5-0.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1,4,2,5-dioxadithiane 2,2,5,5-tetraoxide?
The IUPAC name of 3,3-difluoro-1,4,2,5-dioxadithiane 2,2,5,5-tetraoxide (CID 87128126) is 3,3-difluoro-1,4,2,5-dioxadithiane 2,2,5,5-tetraoxide.
What is the SMILES notation for 3,3-difluoro-1,4,2,5-dioxadithiane 2,2,5,5-tetraoxide?
The canonical SMILES for 3,3-difluoro-1,4,2,5-dioxadithiane 2,2,5,5-tetraoxide is O=S1(=O)COS(=O)(=O)C(F)(F)O1.
What is the InChIKey of 3,3-difluoro-1,4,2,5-dioxadithiane 2,2,5,5-tetraoxide?
The InChIKey is VTAGOOOKWHHWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H2F2O6S2/c3-2(4)10-11(5,6)1-9-12(2,7)8/h1H2.
What are the key properties of 3,3-difluoro-1,4,2,5-dioxadithiane 2,2,5,5-tetraoxide?
3,3-difluoro-1,4,2,5-dioxadithiane 2,2,5,5-tetraoxide has a molecular weight of 224.16 g/mol, XLogP of -0.80, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1,4,2,5-dioxadithiane 2,2,5,5-tetraoxide is sourced from PubChem (CID 87128126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).