2-[2-(2-methylimidazol-1-yl)ethylsulfonyl]propanoic acid

C9H14N2O4S — CID 61493387

IUPAC2-[2-(2-methylimidazol-1-yl)ethylsulfonyl]propanoic acid
SMILESCc1nccn1CCS(=O)(=O)C(C)C(=O)O
InChIInChI=1S/C9H14N2O4S/c1-7(9(12)13)16(14,15)6-5-11-4-3-10-8(11)2/h3-4,7H,5-6H2,1-2H3,(H,12,13)
InChIKeyVCLIBFOGEJGNMA-UHFFFAOYSA-N
MW246.29 g/mol
LogP0.08
Rot. Bonds5

About 2-[2-(2-methylimidazol-1-yl)ethylsulfonyl]propanoic acid

2-[2-(2-methylimidazol-1-yl)ethylsulfonyl]propanoic acid (PubChem CID 61493387) has the molecular formula C9H14N2O4S and a molecular weight of 246.29 g/mol. Its IUPAC name is 2-[2-(2-methylimidazol-1-yl)ethylsulfonyl]propanoic acid.

Molecular Properties

Compound Name2-[2-(2-methylimidazol-1-yl)ethylsulfonyl]propanoic acid
PubChem CID61493387
Molecular FormulaC9H14N2O4S
Molecular Weight246.29 g/mol
Exact Mass246.07
IUPAC Name2-[2-(2-methylimidazol-1-yl)ethylsulfonyl]propanoic acid
SMILESCc1nccn1CCS(=O)(=O)C(C)C(=O)O
InChIInChI=1S/C9H14N2O4S/c1-7(9(12)13)16(14,15)6-5-11-4-3-10-8(11)2/h3-4,7H,5-6H2,1-2H3,(H,12,13)
InChIKeyVCLIBFOGEJGNMA-UHFFFAOYSA-N
XLogP0.08
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylimidazol-1-yl)ethylsulfonyl]propanoic acid?
The IUPAC name of 2-[2-(2-methylimidazol-1-yl)ethylsulfonyl]propanoic acid (CID 61493387) is 2-[2-(2-methylimidazol-1-yl)ethylsulfonyl]propanoic acid.
What is the SMILES notation for 2-[2-(2-methylimidazol-1-yl)ethylsulfonyl]propanoic acid?
The canonical SMILES for 2-[2-(2-methylimidazol-1-yl)ethylsulfonyl]propanoic acid is Cc1nccn1CCS(=O)(=O)C(C)C(=O)O.
What is the InChIKey of 2-[2-(2-methylimidazol-1-yl)ethylsulfonyl]propanoic acid?
The InChIKey is VCLIBFOGEJGNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4S/c1-7(9(12)13)16(14,15)6-5-11-4-3-10-8(11)2/h3-4,7H,5-6H2,1-2H3,(H,12,13).
What are the key properties of 2-[2-(2-methylimidazol-1-yl)ethylsulfonyl]propanoic acid?
2-[2-(2-methylimidazol-1-yl)ethylsulfonyl]propanoic acid has a molecular weight of 246.29 g/mol, XLogP of 0.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylimidazol-1-yl)ethylsulfonyl]propanoic acid is sourced from PubChem (CID 61493387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).