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

C7H11ClN2O4S — CID 68701072

IUPAC2-(4-methyl-2-methylsulfonylimidazol-1-yl)acetic acid;hydrochloride
SMILESCc1cn(CC(=O)O)c(S(C)(=O)=O)n1.Cl
InChIInChI=1S/C7H10N2O4S.ClH/c1-5-3-9(4-6(10)11)7(8-5)14(2,12)13;/h3H,4H2,1-2H3,(H,10,11);1H
InChIKeyZULUOWVYQBRUBH-UHFFFAOYSA-N
MW254.69 g/mol
LogP0.10
Rot. Bonds3

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

2-(4-methyl-2-methylsulfonylimidazol-1-yl)acetic acid;hydrochloride (PubChem CID 68701072) has the molecular formula C7H11ClN2O4S and a molecular weight of 254.69 g/mol. Its IUPAC name is 2-(4-methyl-2-methylsulfonylimidazol-1-yl)acetic acid;hydrochloride.

Molecular Properties

Compound Name2-(4-methyl-2-methylsulfonylimidazol-1-yl)acetic acid;hydrochloride
PubChem CID68701072
Molecular FormulaC7H11ClN2O4S
Molecular Weight254.69 g/mol
Exact Mass254.01
IUPAC Name2-(4-methyl-2-methylsulfonylimidazol-1-yl)acetic acid;hydrochloride
SMILESCc1cn(CC(=O)O)c(S(C)(=O)=O)n1.Cl
InChIInChI=1S/C7H10N2O4S.ClH/c1-5-3-9(4-6(10)11)7(8-5)14(2,12)13;/h3H,4H2,1-2H3,(H,10,11);1H
InChIKeyZULUOWVYQBRUBH-UHFFFAOYSA-N
XLogP0.10
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.69
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2-methylsulfonylimidazol-1-yl)acetic acid;hydrochloride?
The IUPAC name of 2-(4-methyl-2-methylsulfonylimidazol-1-yl)acetic acid;hydrochloride (CID 68701072) is 2-(4-methyl-2-methylsulfonylimidazol-1-yl)acetic acid;hydrochloride.
What is the SMILES notation for 2-(4-methyl-2-methylsulfonylimidazol-1-yl)acetic acid;hydrochloride?
The canonical SMILES for 2-(4-methyl-2-methylsulfonylimidazol-1-yl)acetic acid;hydrochloride is Cc1cn(CC(=O)O)c(S(C)(=O)=O)n1.Cl.
What is the InChIKey of 2-(4-methyl-2-methylsulfonylimidazol-1-yl)acetic acid;hydrochloride?
The InChIKey is ZULUOWVYQBRUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O4S.ClH/c1-5-3-9(4-6(10)11)7(8-5)14(2,12)13;/h3H,4H2,1-2H3,(H,10,11);1H.
What are the key properties of 2-(4-methyl-2-methylsulfonylimidazol-1-yl)acetic acid;hydrochloride?
2-(4-methyl-2-methylsulfonylimidazol-1-yl)acetic acid;hydrochloride has a molecular weight of 254.69 g/mol, XLogP of 0.10, 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;hydrochloride is sourced from PubChem (CID 68701072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).