3,4-difluoro-2,2-dioxooxathiolan-5-one

C3H2F2O4S — CID 58040766

IUPAC3,4-difluoro-2,2-dioxooxathiolan-5-one
SMILESO=C1OS(=O)(=O)C(F)C1F
InChIInChI=1S/C3H2F2O4S/c4-1-2(5)10(7,8)9-3(1)6/h1-2H
InChIKeyHCJXYHHOZHGZDM-UHFFFAOYSA-N
MW172.11 g/mol
LogP-0.49
Rot. Bonds

About 3,4-difluoro-2,2-dioxooxathiolan-5-one

3,4-difluoro-2,2-dioxooxathiolan-5-one (PubChem CID 58040766) has the molecular formula C3H2F2O4S and a molecular weight of 172.11 g/mol. Its IUPAC name is 3,4-difluoro-2,2-dioxooxathiolan-5-one.

Molecular Properties

Compound Name3,4-difluoro-2,2-dioxooxathiolan-5-one
PubChem CID58040766
Molecular FormulaC3H2F2O4S
Molecular Weight172.11 g/mol
Exact Mass171.96
IUPAC Name3,4-difluoro-2,2-dioxooxathiolan-5-one
SMILESO=C1OS(=O)(=O)C(F)C1F
InChIInChI=1S/C3H2F2O4S/c4-1-2(5)10(7,8)9-3(1)6/h1-2H
InChIKeyHCJXYHHOZHGZDM-UHFFFAOYSA-N
XLogP-0.49
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.11
LogP ≤ 5-0.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3,4-difluoro-2,2-dioxooxathiolan-5-one?
The IUPAC name of 3,4-difluoro-2,2-dioxooxathiolan-5-one (CID 58040766) is 3,4-difluoro-2,2-dioxooxathiolan-5-one.
What is the SMILES notation for 3,4-difluoro-2,2-dioxooxathiolan-5-one?
The canonical SMILES for 3,4-difluoro-2,2-dioxooxathiolan-5-one is O=C1OS(=O)(=O)C(F)C1F.
What is the InChIKey of 3,4-difluoro-2,2-dioxooxathiolan-5-one?
The InChIKey is HCJXYHHOZHGZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2F2O4S/c4-1-2(5)10(7,8)9-3(1)6/h1-2H.
What are the key properties of 3,4-difluoro-2,2-dioxooxathiolan-5-one?
3,4-difluoro-2,2-dioxooxathiolan-5-one has a molecular weight of 172.11 g/mol, XLogP of -0.49, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-2,2-dioxooxathiolan-5-one is sourced from PubChem (CID 58040766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).