(2,2,2-trifluoroacetyl)sulfanyl 2,2,2-trifluoroacetate

C4F6O3S — CID 91452676

IUPAC(2,2,2-trifluoroacetyl)sulfanyl 2,2,2-trifluoroacetate
SMILESO=C(OSC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C4F6O3S/c5-3(6,7)1(11)13-14-2(12)4(8,9)10
InChIKeyHIAOEBZHEDUQHN-UHFFFAOYSA-N
MW242.10 g/mol
LogP1.83
Rot. Bonds

About (2,2,2-trifluoroacetyl)sulfanyl 2,2,2-trifluoroacetate

(2,2,2-trifluoroacetyl)sulfanyl 2,2,2-trifluoroacetate (PubChem CID 91452676) has the molecular formula C4F6O3S and a molecular weight of 242.10 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl)sulfanyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl)sulfanyl 2,2,2-trifluoroacetate
PubChem CID91452676
Molecular FormulaC4F6O3S
Molecular Weight242.10 g/mol
Exact Mass241.95
IUPAC Name(2,2,2-trifluoroacetyl)sulfanyl 2,2,2-trifluoroacetate
SMILESO=C(OSC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C4F6O3S/c5-3(6,7)1(11)13-14-2(12)4(8,9)10
InChIKeyHIAOEBZHEDUQHN-UHFFFAOYSA-N
XLogP1.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.10
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethylsulfanyl 2,2,2-trifluoroacetate
CID 14978961
S-(2,2,2-trifluoroacetyl) 2,2,2-trifluoroethanethioate
CID 14784660
3,3-dimethylbut-1-en-2-yl 2,2,2-trifluoroacetate
CID 12871431
S-iodo 2,2,2-trifluoroethanethioate
CID 122683499
phosphanyl 2,2,2-trifluoroacetate
CID 88670110
CID 153409815
CID 153409815
bis[(2,2,2-trifluoroacetyl)oxy]stibanyl 2,2,2-trifluoroacetate
CID 16685221
cyclohexane;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 175538194
(2,2,2-trifluoroacetyl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 156768944
dichloromethane;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 23148895
(2,2,2-trifluoroacetyl)oxysulfonyl 2,2,2-trifluoroacetate
CID 87313156
oxothallanyl 2,2,2-trifluoroacetate
CID 141105669

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl)sulfanyl 2,2,2-trifluoroacetate?
The IUPAC name of (2,2,2-trifluoroacetyl)sulfanyl 2,2,2-trifluoroacetate (CID 91452676) is (2,2,2-trifluoroacetyl)sulfanyl 2,2,2-trifluoroacetate.
What is the SMILES notation for (2,2,2-trifluoroacetyl)sulfanyl 2,2,2-trifluoroacetate?
The canonical SMILES for (2,2,2-trifluoroacetyl)sulfanyl 2,2,2-trifluoroacetate is O=C(OSC(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl)sulfanyl 2,2,2-trifluoroacetate?
The InChIKey is HIAOEBZHEDUQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4F6O3S/c5-3(6,7)1(11)13-14-2(12)4(8,9)10.
What are the key properties of (2,2,2-trifluoroacetyl)sulfanyl 2,2,2-trifluoroacetate?
(2,2,2-trifluoroacetyl)sulfanyl 2,2,2-trifluoroacetate has a molecular weight of 242.10 g/mol, XLogP of 1.83, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl)sulfanyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 91452676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).