2-[4-[2-(1-methylimidazol-2-yl)ethylsulfonyl]phenyl]acetic acid

C14H16N2O4S — CID 114527979

IUPAC2-[4-[2-(1-methylimidazol-2-yl)ethylsulfonyl]phenyl]acetic acid
SMILESCn1ccnc1CCS(=O)(=O)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C14H16N2O4S/c1-16-8-7-15-13(16)6-9-21(19,20)12-4-2-11(3-5-12)10-14(17)18/h2-5,7-8H,6,9-10H2,1H3,(H,17,18)
InChIKeyRKUFBVAKVKFHOI-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.06
Rot. Bonds6

About 2-[4-[2-(1-methylimidazol-2-yl)ethylsulfonyl]phenyl]acetic acid

2-[4-[2-(1-methylimidazol-2-yl)ethylsulfonyl]phenyl]acetic acid (PubChem CID 114527979) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-[4-[2-(1-methylimidazol-2-yl)ethylsulfonyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(1-methylimidazol-2-yl)ethylsulfonyl]phenyl]acetic acid
PubChem CID114527979
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name2-[4-[2-(1-methylimidazol-2-yl)ethylsulfonyl]phenyl]acetic acid
SMILESCn1ccnc1CCS(=O)(=O)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C14H16N2O4S/c1-16-8-7-15-13(16)6-9-21(19,20)12-4-2-11(3-5-12)10-14(17)18/h2-5,7-8H,6,9-10H2,1H3,(H,17,18)
InChIKeyRKUFBVAKVKFHOI-UHFFFAOYSA-N
XLogP1.06
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;2-[4-(2-pyridin-2-ylethylsulfonyl)phenyl]acetic acid
CID 91252454
2-[4-[(1-methylimidazol-2-yl)methylcarbamoylamino]phenyl]acetic acid
CID 63293690
2-[4-[2-(2-oxoimidazolidin-1-yl)ethylsulfonyl]phenyl]acetic acid
CID 43440424
2-[4-(3-methylbutylsulfonyl)phenyl]acetic acid
CID 43440376
3-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propanoic acid
CID 117362604
2-methyl-3-[2-(1-methylimidazol-2-yl)ethylsulfonyl]propanoic acid
CID 114527980
hydron;2-(1-methylimidazol-2-yl)acetic acid;hexafluorophosphate
CID 174920085
ethane;2-[4-(2-thiophen-2-ylethylsulfonyl)phenyl]acetic acid
CID 90838558
4-(1-methylimidazol-2-yl)butanoic acid;hydrobromide
CID 175058190
2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenyl]acetic acid
CID 15612083
2-(4-chlorophenyl)-N-[2-(1-methylimidazol-2-yl)ethyl]acetamide
CID 110476101
2-(1-methylimidazol-2-yl)ethanol;sulfuric acid
CID 90239240

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1-methylimidazol-2-yl)ethylsulfonyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[2-(1-methylimidazol-2-yl)ethylsulfonyl]phenyl]acetic acid (CID 114527979) is 2-[4-[2-(1-methylimidazol-2-yl)ethylsulfonyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-(1-methylimidazol-2-yl)ethylsulfonyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[2-(1-methylimidazol-2-yl)ethylsulfonyl]phenyl]acetic acid is Cn1ccnc1CCS(=O)(=O)c1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[2-(1-methylimidazol-2-yl)ethylsulfonyl]phenyl]acetic acid?
The InChIKey is RKUFBVAKVKFHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-16-8-7-15-13(16)6-9-21(19,20)12-4-2-11(3-5-12)10-14(17)18/h2-5,7-8H,6,9-10H2,1H3,(H,17,18).
What are the key properties of 2-[4-[2-(1-methylimidazol-2-yl)ethylsulfonyl]phenyl]acetic acid?
2-[4-[2-(1-methylimidazol-2-yl)ethylsulfonyl]phenyl]acetic acid has a molecular weight of 308.36 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1-methylimidazol-2-yl)ethylsulfonyl]phenyl]acetic acid is sourced from PubChem (CID 114527979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).