2,2-difluoro-2-[(S)-1H-imidazol-2-ylsulfinyl]acetic acid

C5H4F2N2O3S — CID 99982930

IUPAC2,2-difluoro-2-[(S)-1H-imidazol-2-ylsulfinyl]acetic acid
SMILESO=C(O)C(F)(F)[S@@](=O)c1ncc[nH]1
InChIInChI=1S/C5H4F2N2O3S/c6-5(7,3(10)11)13(12)4-8-1-2-9-4/h1-2H,(H,8,9)(H,10,11)/t13-/m0/s1
InChIKeyXXHPTDMIQIPVLC-ZDUSSCGKSA-N
MW210.16 g/mol
LogP0.19
Rot. Bonds3

About 2,2-difluoro-2-[(S)-1H-imidazol-2-ylsulfinyl]acetic acid

2,2-difluoro-2-[(S)-1H-imidazol-2-ylsulfinyl]acetic acid (PubChem CID 99982930) has the molecular formula C5H4F2N2O3S and a molecular weight of 210.16 g/mol. Its IUPAC name is 2,2-difluoro-2-[(S)-1H-imidazol-2-ylsulfinyl]acetic acid.

Molecular Properties

Compound Name2,2-difluoro-2-[(S)-1H-imidazol-2-ylsulfinyl]acetic acid
PubChem CID99982930
Molecular FormulaC5H4F2N2O3S
Molecular Weight210.16 g/mol
Exact Mass209.99
IUPAC Name2,2-difluoro-2-[(S)-1H-imidazol-2-ylsulfinyl]acetic acid
SMILESO=C(O)C(F)(F)[S@@](=O)c1ncc[nH]1
InChIInChI=1S/C5H4F2N2O3S/c6-5(7,3(10)11)13(12)4-8-1-2-9-4/h1-2H,(H,8,9)(H,10,11)/t13-/m0/s1
InChIKeyXXHPTDMIQIPVLC-ZDUSSCGKSA-N
XLogP0.19
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.16
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-[(S)-1H-imidazol-2-ylsulfinyl]acetic acid?
The IUPAC name of 2,2-difluoro-2-[(S)-1H-imidazol-2-ylsulfinyl]acetic acid (CID 99982930) is 2,2-difluoro-2-[(S)-1H-imidazol-2-ylsulfinyl]acetic acid.
What is the SMILES notation for 2,2-difluoro-2-[(S)-1H-imidazol-2-ylsulfinyl]acetic acid?
The canonical SMILES for 2,2-difluoro-2-[(S)-1H-imidazol-2-ylsulfinyl]acetic acid is O=C(O)C(F)(F)[S@@](=O)c1ncc[nH]1.
What is the InChIKey of 2,2-difluoro-2-[(S)-1H-imidazol-2-ylsulfinyl]acetic acid?
The InChIKey is XXHPTDMIQIPVLC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C5H4F2N2O3S/c6-5(7,3(10)11)13(12)4-8-1-2-9-4/h1-2H,(H,8,9)(H,10,11)/t13-/m0/s1.
What are the key properties of 2,2-difluoro-2-[(S)-1H-imidazol-2-ylsulfinyl]acetic acid?
2,2-difluoro-2-[(S)-1H-imidazol-2-ylsulfinyl]acetic acid has a molecular weight of 210.16 g/mol, XLogP of 0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-[(S)-1H-imidazol-2-ylsulfinyl]acetic acid is sourced from PubChem (CID 99982930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).