2-(3-methylsulfonylimidazol-4-yl)acetic acid

C6H8N2O4S — CID 83881806

IUPAC2-(3-methylsulfonylimidazol-4-yl)acetic acid
SMILESCS(=O)(=O)n1cncc1CC(=O)O
InChIInChI=1S/C6H8N2O4S/c1-13(11,12)8-4-7-3-5(8)2-6(9)10/h3-4H,2H2,1H3,(H,9,10)
InChIKeyGGQWSJQIACUKTA-UHFFFAOYSA-N
MW204.21 g/mol
LogP-0.68
Rot. Bonds3

About 2-(3-methylsulfonylimidazol-4-yl)acetic acid

2-(3-methylsulfonylimidazol-4-yl)acetic acid (PubChem CID 83881806) has the molecular formula C6H8N2O4S and a molecular weight of 204.21 g/mol. Its IUPAC name is 2-(3-methylsulfonylimidazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(3-methylsulfonylimidazol-4-yl)acetic acid
PubChem CID83881806
Molecular FormulaC6H8N2O4S
Molecular Weight204.21 g/mol
Exact Mass204.02
IUPAC Name2-(3-methylsulfonylimidazol-4-yl)acetic acid
SMILESCS(=O)(=O)n1cncc1CC(=O)O
InChIInChI=1S/C6H8N2O4S/c1-13(11,12)8-4-7-3-5(8)2-6(9)10/h3-4H,2H2,1H3,(H,9,10)
InChIKeyGGQWSJQIACUKTA-UHFFFAOYSA-N
XLogP-0.68
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.21
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-3-(3-methylsulfonylimidazol-4-yl)propanoic acid
CID 90428299
2-amino-3-(3-methylsulfonylimidazol-4-yl)propanoic acid
CID 90428298
2-[3-(2,2-difluoropropyl)imidazol-4-yl]acetic acid
CID 84672043
2-(1-methyl-6-oxopyrimidin-5-yl)acetic acid
CID 83873702
2-(4-methylsulfonylpyrimidin-5-yl)acetic acid
CID 83852339
2-imidazo[5,1-b][1,3]thiazol-3-ylacetic acid
CID 82407890
2-(1-methyl-3-nitropyrazol-5-yl)acetic acid
CID 50896684
2-[carboxymethyl-[(3-methylimidazol-4-yl)methyl]amino]acetic acid
CID 66116320
2-(1-ethylsulfonylpyrazol-3-yl)acetic acid
CID 71285851
2-(1-methylsulfonylbenzimidazol-2-yl)acetic acid
CID 35753617
2-[3-[cyano(phenyl)methyl]imidazol-4-yl]acetic acid;hydrochloride
CID 67534648
2-[3-(oxolan-2-ylmethyl)imidazol-4-yl]acetic acid
CID 83820777

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfonylimidazol-4-yl)acetic acid?
The IUPAC name of 2-(3-methylsulfonylimidazol-4-yl)acetic acid (CID 83881806) is 2-(3-methylsulfonylimidazol-4-yl)acetic acid.
What is the SMILES notation for 2-(3-methylsulfonylimidazol-4-yl)acetic acid?
The canonical SMILES for 2-(3-methylsulfonylimidazol-4-yl)acetic acid is CS(=O)(=O)n1cncc1CC(=O)O.
What is the InChIKey of 2-(3-methylsulfonylimidazol-4-yl)acetic acid?
The InChIKey is GGQWSJQIACUKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O4S/c1-13(11,12)8-4-7-3-5(8)2-6(9)10/h3-4H,2H2,1H3,(H,9,10).
What are the key properties of 2-(3-methylsulfonylimidazol-4-yl)acetic acid?
2-(3-methylsulfonylimidazol-4-yl)acetic acid has a molecular weight of 204.21 g/mol, XLogP of -0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfonylimidazol-4-yl)acetic acid is sourced from PubChem (CID 83881806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).