2,2-difluoro-2-(1H-imidazol-2-ylsulfonyl)acetic acid

C5H4F2N2O4S — CID 99982945

IUPAC2,2-difluoro-2-(1H-imidazol-2-ylsulfonyl)acetic acid
SMILESO=C(O)C(F)(F)S(=O)(=O)c1ncc[nH]1
InChIInChI=1S/C5H4F2N2O4S/c6-5(7,3(10)11)14(12,13)4-8-1-2-9-4/h1-2H,(H,8,9)(H,10,11)
InChIKeyJYXBFTQGBHUNRD-UHFFFAOYSA-N
MW226.16 g/mol
LogP-0.14
Rot. Bonds3

About 2,2-difluoro-2-(1H-imidazol-2-ylsulfonyl)acetic acid

2,2-difluoro-2-(1H-imidazol-2-ylsulfonyl)acetic acid (PubChem CID 99982945) has the molecular formula C5H4F2N2O4S and a molecular weight of 226.16 g/mol. Its IUPAC name is 2,2-difluoro-2-(1H-imidazol-2-ylsulfonyl)acetic acid.

Molecular Properties

Compound Name2,2-difluoro-2-(1H-imidazol-2-ylsulfonyl)acetic acid
PubChem CID99982945
Molecular FormulaC5H4F2N2O4S
Molecular Weight226.16 g/mol
Exact Mass225.99
IUPAC Name2,2-difluoro-2-(1H-imidazol-2-ylsulfonyl)acetic acid
SMILESO=C(O)C(F)(F)S(=O)(=O)c1ncc[nH]1
InChIInChI=1S/C5H4F2N2O4S/c6-5(7,3(10)11)14(12,13)4-8-1-2-9-4/h1-2H,(H,8,9)(H,10,11)
InChIKeyJYXBFTQGBHUNRD-UHFFFAOYSA-N
XLogP-0.14
TPSA100.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.16
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-(1H-imidazol-2-ylsulfonyl)acetic acid?
The IUPAC name of 2,2-difluoro-2-(1H-imidazol-2-ylsulfonyl)acetic acid (CID 99982945) is 2,2-difluoro-2-(1H-imidazol-2-ylsulfonyl)acetic acid.
What is the SMILES notation for 2,2-difluoro-2-(1H-imidazol-2-ylsulfonyl)acetic acid?
The canonical SMILES for 2,2-difluoro-2-(1H-imidazol-2-ylsulfonyl)acetic acid is O=C(O)C(F)(F)S(=O)(=O)c1ncc[nH]1.
What is the InChIKey of 2,2-difluoro-2-(1H-imidazol-2-ylsulfonyl)acetic acid?
The InChIKey is JYXBFTQGBHUNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F2N2O4S/c6-5(7,3(10)11)14(12,13)4-8-1-2-9-4/h1-2H,(H,8,9)(H,10,11).
What are the key properties of 2,2-difluoro-2-(1H-imidazol-2-ylsulfonyl)acetic acid?
2,2-difluoro-2-(1H-imidazol-2-ylsulfonyl)acetic acid has a molecular weight of 226.16 g/mol, XLogP of -0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-(1H-imidazol-2-ylsulfonyl)acetic acid is sourced from PubChem (CID 99982945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).