1,1-difluoro-2-[2-(5-methyl-4,5-dihydroimidazole-1-carbonyl)oxyethoxy]-2-oxoethanesulfonic acid

C9H12F2N2O7S — CID 163418900

IUPAC1,1-difluoro-2-[2-(5-methyl-4,5-dihydroimidazole-1-carbonyl)oxyethoxy]-2-oxoethanesulfonic acid
SMILESCC1CN=CN1C(=O)OCCOC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C9H12F2N2O7S/c1-6-4-12-5-13(6)8(15)20-3-2-19-7(14)9(10,11)21(16,17)18/h5-6H,2-4H2,1H3,(H,16,17,18)
InChIKeyAGTSAJWREHZXOI-UHFFFAOYSA-N
MW330.27 g/mol
LogP-0.12
Rot. Bonds5

About 1,1-difluoro-2-[2-(5-methyl-4,5-dihydroimidazole-1-carbonyl)oxyethoxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[2-(5-methyl-4,5-dihydroimidazole-1-carbonyl)oxyethoxy]-2-oxoethanesulfonic acid (PubChem CID 163418900) has the molecular formula C9H12F2N2O7S and a molecular weight of 330.27 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-(5-methyl-4,5-dihydroimidazole-1-carbonyl)oxyethoxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[2-(5-methyl-4,5-dihydroimidazole-1-carbonyl)oxyethoxy]-2-oxoethanesulfonic acid
PubChem CID163418900
Molecular FormulaC9H12F2N2O7S
Molecular Weight330.27 g/mol
Exact Mass330.03
IUPAC Name1,1-difluoro-2-[2-(5-methyl-4,5-dihydroimidazole-1-carbonyl)oxyethoxy]-2-oxoethanesulfonic acid
SMILESCC1CN=CN1C(=O)OCCOC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C9H12F2N2O7S/c1-6-4-12-5-13(6)8(15)20-3-2-19-7(14)9(10,11)21(16,17)18/h5-6H,2-4H2,1H3,(H,16,17,18)
InChIKeyAGTSAJWREHZXOI-UHFFFAOYSA-N
XLogP-0.12
TPSA122.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1-difluoro-2-[2-(5-methyl-4,5-dihydroimidazole-1-carbonyl)oxyethoxy]-2-oxoethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-methylpropan-2-amine
CID 87359948
1,1-difluoro-2-oxo-2-[2-(2-phenylethoxy)ethoxy]ethanesulfonic acid
CID 89185347
2-(cyclobutylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 87664780
1,1-difluoro-2-[2-(5-methyl-3-tricyclo[5.1.0.01,3]octanyl)ethoxy]-2-oxoethanesulfonic acid
CID 163727198
2-(ethoxymethoxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 118231624
1,1-difluoro-2-[3-(3-hydroxypropoxy)propoxy]-2-oxoethanesulfonic acid
CID 88883230
2-[5-[(2-ethyloxiran-2-yl)methoxy]pentoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 164777408
2-[(3,5-dimethyl-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 58021599
1,1-difluoro-2-oxo-2-triethylsilyloxyethanesulfonic acid
CID 157431021
1,1-difluoro-2-[2-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]ethoxy]-2-oxoethanesulfonic acid
CID 89037170
1,1-difluoro-2-(2-imidazol-1-yl-2-oxoethoxy)-2-oxoethanesulfonic acid
CID 58400478
2-[4-[(2S)-2,4-dimethyl-2-propan-2-ylpentanoyl]oxybutoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 163802492

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[2-(5-methyl-4,5-dihydroimidazole-1-carbonyl)oxyethoxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[2-(5-methyl-4,5-dihydroimidazole-1-carbonyl)oxyethoxy]-2-oxoethanesulfonic acid (CID 163418900) is 1,1-difluoro-2-[2-(5-methyl-4,5-dihydroimidazole-1-carbonyl)oxyethoxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[2-(5-methyl-4,5-dihydroimidazole-1-carbonyl)oxyethoxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[2-(5-methyl-4,5-dihydroimidazole-1-carbonyl)oxyethoxy]-2-oxoethanesulfonic acid is CC1CN=CN1C(=O)OCCOC(=O)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-[2-(5-methyl-4,5-dihydroimidazole-1-carbonyl)oxyethoxy]-2-oxoethanesulfonic acid?
The InChIKey is AGTSAJWREHZXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2O7S/c1-6-4-12-5-13(6)8(15)20-3-2-19-7(14)9(10,11)21(16,17)18/h5-6H,2-4H2,1H3,(H,16,17,18).
What are the key properties of 1,1-difluoro-2-[2-(5-methyl-4,5-dihydroimidazole-1-carbonyl)oxyethoxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[2-(5-methyl-4,5-dihydroimidazole-1-carbonyl)oxyethoxy]-2-oxoethanesulfonic acid has a molecular weight of 330.27 g/mol, XLogP of -0.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[2-(5-methyl-4,5-dihydroimidazole-1-carbonyl)oxyethoxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 163418900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).