dimethyl (E)-2-(2,2,2-trifluoroethylsulfinyl)but-2-enedioate

C8H9F3O5S — CID 11807884

IUPACdimethyl (E)-2-(2,2,2-trifluoroethylsulfinyl)but-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OC)S(=O)CC(F)(F)F
InChIInChI=1S/C8H9F3O5S/c1-15-6(12)3-5(7(13)16-2)17(14)4-8(9,10)11/h3H,4H2,1-2H3/b5-3+
InChIKeyPSDMQDMCWVMJEG-HWKANZROSA-N
MW274.22 g/mol
LogP0.53
Rot. Bonds4

About dimethyl (E)-2-(2,2,2-trifluoroethylsulfinyl)but-2-enedioate

dimethyl (E)-2-(2,2,2-trifluoroethylsulfinyl)but-2-enedioate (PubChem CID 11807884) has the molecular formula C8H9F3O5S and a molecular weight of 274.22 g/mol. Its IUPAC name is dimethyl (E)-2-(2,2,2-trifluoroethylsulfinyl)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(2,2,2-trifluoroethylsulfinyl)but-2-enedioate
PubChem CID11807884
Molecular FormulaC8H9F3O5S
Molecular Weight274.22 g/mol
Exact Mass274.01
IUPAC Namedimethyl (E)-2-(2,2,2-trifluoroethylsulfinyl)but-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OC)S(=O)CC(F)(F)F
InChIInChI=1S/C8H9F3O5S/c1-15-6(12)3-5(7(13)16-2)17(14)4-8(9,10)11/h3H,4H2,1-2H3/b5-3+
InChIKeyPSDMQDMCWVMJEG-HWKANZROSA-N
XLogP0.53
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.22
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(2,2,2-trifluoroethylsulfinyl)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(2,2,2-trifluoroethylsulfinyl)but-2-enedioate (CID 11807884) is dimethyl (E)-2-(2,2,2-trifluoroethylsulfinyl)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(2,2,2-trifluoroethylsulfinyl)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(2,2,2-trifluoroethylsulfinyl)but-2-enedioate is COC(=O)/C=C(\C(=O)OC)S(=O)CC(F)(F)F.
What is the InChIKey of dimethyl (E)-2-(2,2,2-trifluoroethylsulfinyl)but-2-enedioate?
The InChIKey is PSDMQDMCWVMJEG-HWKANZROSA-N. The full InChI is InChI=1S/C8H9F3O5S/c1-15-6(12)3-5(7(13)16-2)17(14)4-8(9,10)11/h3H,4H2,1-2H3/b5-3+.
What are the key properties of dimethyl (E)-2-(2,2,2-trifluoroethylsulfinyl)but-2-enedioate?
dimethyl (E)-2-(2,2,2-trifluoroethylsulfinyl)but-2-enedioate has a molecular weight of 274.22 g/mol, XLogP of 0.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(2,2,2-trifluoroethylsulfinyl)but-2-enedioate is sourced from PubChem (CID 11807884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).