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

C6H8N2O4S — CID 21426444

IUPAC2-(2-methylsulfonylimidazol-1-yl)acetic acid
SMILESCS(=O)(=O)c1nccn1CC(=O)O
InChIInChI=1S/C6H8N2O4S/c1-13(11,12)6-7-2-3-8(6)4-5(9)10/h2-3H,4H2,1H3,(H,9,10)
InChIKeyNUYQIIORGBLGKL-UHFFFAOYSA-N
MW204.21 g/mol
LogP-0.63
Rot. Bonds3

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

2-(2-methylsulfonylimidazol-1-yl)acetic acid (PubChem CID 21426444) has the molecular formula C6H8N2O4S and a molecular weight of 204.21 g/mol. Its IUPAC name is 2-(2-methylsulfonylimidazol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(2-methylsulfonylimidazol-1-yl)acetic acid
PubChem CID21426444
Molecular FormulaC6H8N2O4S
Molecular Weight204.21 g/mol
Exact Mass204.02
IUPAC Name2-(2-methylsulfonylimidazol-1-yl)acetic acid
SMILESCS(=O)(=O)c1nccn1CC(=O)O
InChIInChI=1S/C6H8N2O4S/c1-13(11,12)6-7-2-3-8(6)4-5(9)10/h2-3H,4H2,1H3,(H,9,10)
InChIKeyNUYQIIORGBLGKL-UHFFFAOYSA-N
XLogP-0.63
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 ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfonylimidazol-1-yl)acetic acid?
The IUPAC name of 2-(2-methylsulfonylimidazol-1-yl)acetic acid (CID 21426444) is 2-(2-methylsulfonylimidazol-1-yl)acetic acid.
What is the SMILES notation for 2-(2-methylsulfonylimidazol-1-yl)acetic acid?
The canonical SMILES for 2-(2-methylsulfonylimidazol-1-yl)acetic acid is CS(=O)(=O)c1nccn1CC(=O)O.
What is the InChIKey of 2-(2-methylsulfonylimidazol-1-yl)acetic acid?
The InChIKey is NUYQIIORGBLGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O4S/c1-13(11,12)6-7-2-3-8(6)4-5(9)10/h2-3H,4H2,1H3,(H,9,10).
What are the key properties of 2-(2-methylsulfonylimidazol-1-yl)acetic acid?
2-(2-methylsulfonylimidazol-1-yl)acetic acid has a molecular weight of 204.21 g/mol, XLogP of -0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfonylimidazol-1-yl)acetic acid is sourced from PubChem (CID 21426444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).