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

C7H8F2N2O3S — CID 99982937

IUPACethyl 2,2-difluoro-2-[(S)-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)/t15-/m0/s1
InChIKeyBSONOOXGBVTUDN-HNNXBMFYSA-N
MW238.21 g/mol
LogP0.67
Rot. Bonds4

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

ethyl 2,2-difluoro-2-[(S)-1H-imidazol-2-ylsulfinyl]acetate (PubChem CID 99982937) has the molecular formula C7H8F2N2O3S and a molecular weight of 238.21 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-[(S)-1H-imidazol-2-ylsulfinyl]acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-[(S)-1H-imidazol-2-ylsulfinyl]acetate
PubChem CID99982937
Molecular FormulaC7H8F2N2O3S
Molecular Weight238.21 g/mol
Exact Mass238.02
IUPAC Nameethyl 2,2-difluoro-2-[(S)-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)/t15-/m0/s1
InChIKeyBSONOOXGBVTUDN-HNNXBMFYSA-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-[(S)-1H-imidazol-2-ylsulfinyl]acetate?
The IUPAC name of ethyl 2,2-difluoro-2-[(S)-1H-imidazol-2-ylsulfinyl]acetate (CID 99982937) is ethyl 2,2-difluoro-2-[(S)-1H-imidazol-2-ylsulfinyl]acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-[(S)-1H-imidazol-2-ylsulfinyl]acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-[(S)-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-[(S)-1H-imidazol-2-ylsulfinyl]acetate?
The InChIKey is BSONOOXGBVTUDN-HNNXBMFYSA-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)/t15-/m0/s1.
What are the key properties of ethyl 2,2-difluoro-2-[(S)-1H-imidazol-2-ylsulfinyl]acetate?
ethyl 2,2-difluoro-2-[(S)-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-[(S)-1H-imidazol-2-ylsulfinyl]acetate is sourced from PubChem (CID 99982937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).