dihydroxy-oxo-(1,2,2-trifluoro-2-propan-2-yloxyethylidene)-λ6-sulfane

C5H9F3O4S — CID 58687552

IUPACdihydroxy-oxo-(1,2,2-trifluoro-2-propan-2-yloxyethylidene)-λ6-sulfane
SMILESCC(C)OC(F)(F)C(F)=S(=O)(O)O
InChIInChI=1S/C5H9F3O4S/c1-3(2)12-5(7,8)4(6)13(9,10)11/h3H,1-2H3,(H2,9,10,11)
InChIKeyKQRPPKCSCHRWEC-UHFFFAOYSA-N
MW222.18 g/mol
LogP1.33
Rot. Bonds3

About dihydroxy-oxo-(1,2,2-trifluoro-2-propan-2-yloxyethylidene)-λ6-sulfane

dihydroxy-oxo-(1,2,2-trifluoro-2-propan-2-yloxyethylidene)-λ6-sulfane (PubChem CID 58687552) has the molecular formula C5H9F3O4S and a molecular weight of 222.18 g/mol. Its IUPAC name is dihydroxy-oxo-(1,2,2-trifluoro-2-propan-2-yloxyethylidene)-λ6-sulfane.

Molecular Properties

Compound Namedihydroxy-oxo-(1,2,2-trifluoro-2-propan-2-yloxyethylidene)-λ6-sulfane
PubChem CID58687552
Molecular FormulaC5H9F3O4S
Molecular Weight222.18 g/mol
Exact Mass222.02
IUPAC Namedihydroxy-oxo-(1,2,2-trifluoro-2-propan-2-yloxyethylidene)-λ6-sulfane
SMILESCC(C)OC(F)(F)C(F)=S(=O)(O)O
InChIInChI=1S/C5H9F3O4S/c1-3(2)12-5(7,8)4(6)13(9,10)11/h3H,1-2H3,(H2,9,10,11)
InChIKeyKQRPPKCSCHRWEC-UHFFFAOYSA-N
XLogP1.33
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.18
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dihydroxy-oxo-(1,2,2-trifluoro-2-propan-2-yloxyethylidene)-λ6-sulfane?
The IUPAC name of dihydroxy-oxo-(1,2,2-trifluoro-2-propan-2-yloxyethylidene)-λ6-sulfane (CID 58687552) is dihydroxy-oxo-(1,2,2-trifluoro-2-propan-2-yloxyethylidene)-λ6-sulfane.
What is the SMILES notation for dihydroxy-oxo-(1,2,2-trifluoro-2-propan-2-yloxyethylidene)-λ6-sulfane?
The canonical SMILES for dihydroxy-oxo-(1,2,2-trifluoro-2-propan-2-yloxyethylidene)-λ6-sulfane is CC(C)OC(F)(F)C(F)=S(=O)(O)O.
What is the InChIKey of dihydroxy-oxo-(1,2,2-trifluoro-2-propan-2-yloxyethylidene)-λ6-sulfane?
The InChIKey is KQRPPKCSCHRWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3O4S/c1-3(2)12-5(7,8)4(6)13(9,10)11/h3H,1-2H3,(H2,9,10,11).
What are the key properties of dihydroxy-oxo-(1,2,2-trifluoro-2-propan-2-yloxyethylidene)-λ6-sulfane?
dihydroxy-oxo-(1,2,2-trifluoro-2-propan-2-yloxyethylidene)-λ6-sulfane has a molecular weight of 222.18 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dihydroxy-oxo-(1,2,2-trifluoro-2-propan-2-yloxyethylidene)-λ6-sulfane is sourced from PubChem (CID 58687552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).