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

C3H2F2O4S — CID 58040764

IUPAC4,4-difluoro-2,2-dioxooxathiolan-5-one
SMILESO=C1OS(=O)(=O)CC1(F)F
InChIInChI=1S/C3H2F2O4S/c4-3(5)1-10(7,8)9-2(3)6/h1H2
InChIKeyQJUYVGHEIXSOTE-UHFFFAOYSA-N
MW172.11 g/mol
LogP-0.49
Rot. Bonds

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

4,4-difluoro-2,2-dioxooxathiolan-5-one (PubChem CID 58040764) has the molecular formula C3H2F2O4S and a molecular weight of 172.11 g/mol. Its IUPAC name is 4,4-difluoro-2,2-dioxooxathiolan-5-one.

Molecular Properties

Compound Name4,4-difluoro-2,2-dioxooxathiolan-5-one
PubChem CID58040764
Molecular FormulaC3H2F2O4S
Molecular Weight172.11 g/mol
Exact Mass171.96
IUPAC Name4,4-difluoro-2,2-dioxooxathiolan-5-one
SMILESO=C1OS(=O)(=O)CC1(F)F
InChIInChI=1S/C3H2F2O4S/c4-3(5)1-10(7,8)9-2(3)6/h1H2
InChIKeyQJUYVGHEIXSOTE-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 4,4-difluoro-2,2-dioxooxathiolan-5-one?
The IUPAC name of 4,4-difluoro-2,2-dioxooxathiolan-5-one (CID 58040764) is 4,4-difluoro-2,2-dioxooxathiolan-5-one.
What is the SMILES notation for 4,4-difluoro-2,2-dioxooxathiolan-5-one?
The canonical SMILES for 4,4-difluoro-2,2-dioxooxathiolan-5-one is O=C1OS(=O)(=O)CC1(F)F.
What is the InChIKey of 4,4-difluoro-2,2-dioxooxathiolan-5-one?
The InChIKey is QJUYVGHEIXSOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2F2O4S/c4-3(5)1-10(7,8)9-2(3)6/h1H2.
What are the key properties of 4,4-difluoro-2,2-dioxooxathiolan-5-one?
4,4-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 4,4-difluoro-2,2-dioxooxathiolan-5-one is sourced from PubChem (CID 58040764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).