ethyl 2,2-difluoro-2-(1H-imidazol-2-ylsulfinyl)acetate

C7H8F2N2O3S — CID 102567973

IUPACethyl 2,2-difluoro-2-(1H-imidazol-2-ylsulfinyl)acetate
SMILESCCOC(=O)C(F)(F)S(=O)c1ncc[nH]1
InChIInChI=1S/C7H8F2N2O3S/c1-2-14-5(12)7(8,9)15(13)6-10-3-4-11-6/h3-4H,2H2,1H3,(H,10,11)
InChIKeyBSONOOXGBVTUDN-UHFFFAOYSA-N
MW238.21 g/mol
LogP0.67
Rot. Bonds4

About ethyl 2,2-difluoro-2-(1H-imidazol-2-ylsulfinyl)acetate

ethyl 2,2-difluoro-2-(1H-imidazol-2-ylsulfinyl)acetate (PubChem CID 102567973) has the molecular formula C7H8F2N2O3S and a molecular weight of 238.21 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-(1H-imidazol-2-ylsulfinyl)acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-(1H-imidazol-2-ylsulfinyl)acetate
PubChem CID102567973
Molecular FormulaC7H8F2N2O3S
Molecular Weight238.21 g/mol
Exact Mass238.02
IUPAC Nameethyl 2,2-difluoro-2-(1H-imidazol-2-ylsulfinyl)acetate
SMILESCCOC(=O)C(F)(F)S(=O)c1ncc[nH]1
InChIInChI=1S/C7H8F2N2O3S/c1-2-14-5(12)7(8,9)15(13)6-10-3-4-11-6/h3-4H,2H2,1H3,(H,10,11)
InChIKeyBSONOOXGBVTUDN-UHFFFAOYSA-N
XLogP0.67
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-(1H-imidazol-2-ylsulfinyl)acetate?
The IUPAC name of ethyl 2,2-difluoro-2-(1H-imidazol-2-ylsulfinyl)acetate (CID 102567973) is ethyl 2,2-difluoro-2-(1H-imidazol-2-ylsulfinyl)acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-(1H-imidazol-2-ylsulfinyl)acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-(1H-imidazol-2-ylsulfinyl)acetate is CCOC(=O)C(F)(F)S(=O)c1ncc[nH]1.
What is the InChIKey of ethyl 2,2-difluoro-2-(1H-imidazol-2-ylsulfinyl)acetate?
The InChIKey is BSONOOXGBVTUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2N2O3S/c1-2-14-5(12)7(8,9)15(13)6-10-3-4-11-6/h3-4H,2H2,1H3,(H,10,11).
What are the key properties of ethyl 2,2-difluoro-2-(1H-imidazol-2-ylsulfinyl)acetate?
ethyl 2,2-difluoro-2-(1H-imidazol-2-ylsulfinyl)acetate has a molecular weight of 238.21 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-(1H-imidazol-2-ylsulfinyl)acetate is sourced from PubChem (CID 102567973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).