2-(4-methyl-2-methylsulfonylimidazol-1-yl)acetic acid

C7H10N2O4S — CID 68701073

IUPAC2-(4-methyl-2-methylsulfonylimidazol-1-yl)acetic acid
SMILESCc1cn(CC(=O)O)c(S(C)(=O)=O)n1
InChIInChI=1S/C7H10N2O4S/c1-5-3-9(4-6(10)11)7(8-5)14(2,12)13/h3H,4H2,1-2H3,(H,10,11)
InChIKeyHHCRYVZGSVZLJH-UHFFFAOYSA-N
MW218.23 g/mol
LogP-0.32
Rot. Bonds3

About 2-(4-methyl-2-methylsulfonylimidazol-1-yl)acetic acid

2-(4-methyl-2-methylsulfonylimidazol-1-yl)acetic acid (PubChem CID 68701073) has the molecular formula C7H10N2O4S and a molecular weight of 218.23 g/mol. Its IUPAC name is 2-(4-methyl-2-methylsulfonylimidazol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(4-methyl-2-methylsulfonylimidazol-1-yl)acetic acid
PubChem CID68701073
Molecular FormulaC7H10N2O4S
Molecular Weight218.23 g/mol
Exact Mass218.04
IUPAC Name2-(4-methyl-2-methylsulfonylimidazol-1-yl)acetic acid
SMILESCc1cn(CC(=O)O)c(S(C)(=O)=O)n1
InChIInChI=1S/C7H10N2O4S/c1-5-3-9(4-6(10)11)7(8-5)14(2,12)13/h3H,4H2,1-2H3,(H,10,11)
InChIKeyHHCRYVZGSVZLJH-UHFFFAOYSA-N
XLogP-0.32
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-methyl-1H-imidazol-1-yl)acetic acid
CID 45156967
2-(2,4-dimethyl-1H-imidazol-1-yl)acetic acid hydrochloride
CID 165589961
2-(4-Methylimidazol-1-yl)acetic acid
CID 54526301
2-(2-Ethyl-4-methylimidazol-1-yl)acetic acid
CID 59571496
2-(2,4-Dimethyl-1H-imidazol-1-yl)acetic acid
CID 19604843
2-(5-Methylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid
CID 68703260
2-(4-Methylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid
CID 68705861
methyl N-{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-N-methylglycinate
CID 42289053
1,4-Dimethyl-1H-imidazole-2-carboxylic acid
CID 20029388
(2-Mesylimidazol-1-yl)-acetic acid
CID 21426444
1-Ethyl-4-methyl-1H-imidazole-2-carboxylic acid
CID 53249542
2-(4-Methylimidazol-1-yl)propanoic acid
CID 56637140

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2-methylsulfonylimidazol-1-yl)acetic acid?
The IUPAC name of 2-(4-methyl-2-methylsulfonylimidazol-1-yl)acetic acid (CID 68701073) is 2-(4-methyl-2-methylsulfonylimidazol-1-yl)acetic acid.
What is the SMILES notation for 2-(4-methyl-2-methylsulfonylimidazol-1-yl)acetic acid?
The canonical SMILES for 2-(4-methyl-2-methylsulfonylimidazol-1-yl)acetic acid is Cc1cn(CC(=O)O)c(S(C)(=O)=O)n1.
What is the InChIKey of 2-(4-methyl-2-methylsulfonylimidazol-1-yl)acetic acid?
The InChIKey is HHCRYVZGSVZLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O4S/c1-5-3-9(4-6(10)11)7(8-5)14(2,12)13/h3H,4H2,1-2H3,(H,10,11).
What are the key properties of 2-(4-methyl-2-methylsulfonylimidazol-1-yl)acetic acid?
2-(4-methyl-2-methylsulfonylimidazol-1-yl)acetic acid has a molecular weight of 218.23 g/mol, XLogP of -0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2-methylsulfonylimidazol-1-yl)acetic acid is sourced from PubChem (CID 68701073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).