[2,2-dioxo-5-(trifluoromethyl)oxathiolan-4-yl] methyl carbonate

C6H7F3O6S — CID 90003097

IUPAC[2,2-dioxo-5-(trifluoromethyl)oxathiolan-4-yl] methyl carbonate
SMILESCOC(=O)OC1CS(=O)(=O)OC1C(F)(F)F
InChIInChI=1S/C6H7F3O6S/c1-13-5(10)14-3-2-16(11,12)15-4(3)6(7,8)9/h3-4H,2H2,1H3
InChIKeyOVCIKIBPAMKAHI-UHFFFAOYSA-N
MW264.18 g/mol
LogP0.43
Rot. Bonds1

About [2,2-dioxo-5-(trifluoromethyl)oxathiolan-4-yl] methyl carbonate

[2,2-dioxo-5-(trifluoromethyl)oxathiolan-4-yl] methyl carbonate (PubChem CID 90003097) has the molecular formula C6H7F3O6S and a molecular weight of 264.18 g/mol. Its IUPAC name is [2,2-dioxo-5-(trifluoromethyl)oxathiolan-4-yl] methyl carbonate.

Molecular Properties

Compound Name[2,2-dioxo-5-(trifluoromethyl)oxathiolan-4-yl] methyl carbonate
PubChem CID90003097
Molecular FormulaC6H7F3O6S
Molecular Weight264.18 g/mol
Exact Mass263.99
IUPAC Name[2,2-dioxo-5-(trifluoromethyl)oxathiolan-4-yl] methyl carbonate
SMILESCOC(=O)OC1CS(=O)(=O)OC1C(F)(F)F
InChIInChI=1S/C6H7F3O6S/c1-13-5(10)14-3-2-16(11,12)15-4(3)6(7,8)9/h3-4H,2H2,1H3
InChIKeyOVCIKIBPAMKAHI-UHFFFAOYSA-N
XLogP0.43
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.18
LogP ≤ 50.43
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 [2,2-dioxo-5-(trifluoromethyl)oxathiolan-4-yl] methyl carbonate?
The IUPAC name of [2,2-dioxo-5-(trifluoromethyl)oxathiolan-4-yl] methyl carbonate (CID 90003097) is [2,2-dioxo-5-(trifluoromethyl)oxathiolan-4-yl] methyl carbonate.
What is the SMILES notation for [2,2-dioxo-5-(trifluoromethyl)oxathiolan-4-yl] methyl carbonate?
The canonical SMILES for [2,2-dioxo-5-(trifluoromethyl)oxathiolan-4-yl] methyl carbonate is COC(=O)OC1CS(=O)(=O)OC1C(F)(F)F.
What is the InChIKey of [2,2-dioxo-5-(trifluoromethyl)oxathiolan-4-yl] methyl carbonate?
The InChIKey is OVCIKIBPAMKAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O6S/c1-13-5(10)14-3-2-16(11,12)15-4(3)6(7,8)9/h3-4H,2H2,1H3.
What are the key properties of [2,2-dioxo-5-(trifluoromethyl)oxathiolan-4-yl] methyl carbonate?
[2,2-dioxo-5-(trifluoromethyl)oxathiolan-4-yl] methyl carbonate has a molecular weight of 264.18 g/mol, XLogP of 0.43, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dioxo-5-(trifluoromethyl)oxathiolan-4-yl] methyl carbonate is sourced from PubChem (CID 90003097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).