(3-methyl-2,2-dioxooxathiolan-4-yl) 2,2,2-trifluoroethyl carbonate

C7H9F3O6S — CID 90003314

IUPAC(3-methyl-2,2-dioxooxathiolan-4-yl) 2,2,2-trifluoroethyl carbonate
SMILESCC1C(OC(=O)OCC(F)(F)F)COS1(=O)=O
InChIInChI=1S/C7H9F3O6S/c1-4-5(2-15-17(4,12)13)16-6(11)14-3-7(8,9)10/h4-5H,2-3H2,1H3
InChIKeyOUCMZUQHUQEZSO-UHFFFAOYSA-N
MW278.20 g/mol
LogP0.82
Rot. Bonds2

About (3-methyl-2,2-dioxooxathiolan-4-yl) 2,2,2-trifluoroethyl carbonate

(3-methyl-2,2-dioxooxathiolan-4-yl) 2,2,2-trifluoroethyl carbonate (PubChem CID 90003314) has the molecular formula C7H9F3O6S and a molecular weight of 278.20 g/mol. Its IUPAC name is (3-methyl-2,2-dioxooxathiolan-4-yl) 2,2,2-trifluoroethyl carbonate.

Molecular Properties

Compound Name(3-methyl-2,2-dioxooxathiolan-4-yl) 2,2,2-trifluoroethyl carbonate
PubChem CID90003314
Molecular FormulaC7H9F3O6S
Molecular Weight278.20 g/mol
Exact Mass278.01
IUPAC Name(3-methyl-2,2-dioxooxathiolan-4-yl) 2,2,2-trifluoroethyl carbonate
SMILESCC1C(OC(=O)OCC(F)(F)F)COS1(=O)=O
InChIInChI=1S/C7H9F3O6S/c1-4-5(2-15-17(4,12)13)16-6(11)14-3-7(8,9)10/h4-5H,2-3H2,1H3
InChIKeyOUCMZUQHUQEZSO-UHFFFAOYSA-N
XLogP0.82
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.20
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3-methyl-2,2-dioxooxathiolan-4-yl) 2,2,2-trifluoroethyl carbonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2,2-dioxooxathiolan-4-yl) 2,2,2-trifluoroethyl carbonate?
The IUPAC name of (3-methyl-2,2-dioxooxathiolan-4-yl) 2,2,2-trifluoroethyl carbonate (CID 90003314) is (3-methyl-2,2-dioxooxathiolan-4-yl) 2,2,2-trifluoroethyl carbonate.
What is the SMILES notation for (3-methyl-2,2-dioxooxathiolan-4-yl) 2,2,2-trifluoroethyl carbonate?
The canonical SMILES for (3-methyl-2,2-dioxooxathiolan-4-yl) 2,2,2-trifluoroethyl carbonate is CC1C(OC(=O)OCC(F)(F)F)COS1(=O)=O.
What is the InChIKey of (3-methyl-2,2-dioxooxathiolan-4-yl) 2,2,2-trifluoroethyl carbonate?
The InChIKey is OUCMZUQHUQEZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O6S/c1-4-5(2-15-17(4,12)13)16-6(11)14-3-7(8,9)10/h4-5H,2-3H2,1H3.
What are the key properties of (3-methyl-2,2-dioxooxathiolan-4-yl) 2,2,2-trifluoroethyl carbonate?
(3-methyl-2,2-dioxooxathiolan-4-yl) 2,2,2-trifluoroethyl carbonate has a molecular weight of 278.20 g/mol, XLogP of 0.82, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2,2-dioxooxathiolan-4-yl) 2,2,2-trifluoroethyl carbonate is sourced from PubChem (CID 90003314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).