3-[4-(2-imidazol-1-ylethylsulfonyl)phenyl]propanoic acid

C14H16N2O4S — CID 43323528

IUPAC3-[4-(2-imidazol-1-ylethylsulfonyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(S(=O)(=O)CCn2ccnc2)cc1
InChIInChI=1S/C14H16N2O4S/c17-14(18)6-3-12-1-4-13(5-2-12)21(19,20)10-9-16-8-7-15-11-16/h1-2,4-5,7-8,11H,3,6,9-10H2,(H,17,18)
InChIKeyTUPTZCFNGYRWQA-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.37
Rot. Bonds7

About 3-[4-(2-imidazol-1-ylethylsulfonyl)phenyl]propanoic acid

3-[4-(2-imidazol-1-ylethylsulfonyl)phenyl]propanoic acid (PubChem CID 43323528) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 3-[4-(2-imidazol-1-ylethylsulfonyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2-imidazol-1-ylethylsulfonyl)phenyl]propanoic acid
PubChem CID43323528
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name3-[4-(2-imidazol-1-ylethylsulfonyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(S(=O)(=O)CCn2ccnc2)cc1
InChIInChI=1S/C14H16N2O4S/c17-14(18)6-3-12-1-4-13(5-2-12)21(19,20)10-9-16-8-7-15-11-16/h1-2,4-5,7-8,11H,3,6,9-10H2,(H,17,18)
InChIKeyTUPTZCFNGYRWQA-UHFFFAOYSA-N
XLogP1.37
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-imidazol-1-ylethylsulfonyl)phenyl]propanoic acid?
The IUPAC name of 3-[4-(2-imidazol-1-ylethylsulfonyl)phenyl]propanoic acid (CID 43323528) is 3-[4-(2-imidazol-1-ylethylsulfonyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(2-imidazol-1-ylethylsulfonyl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(2-imidazol-1-ylethylsulfonyl)phenyl]propanoic acid is O=C(O)CCc1ccc(S(=O)(=O)CCn2ccnc2)cc1.
What is the InChIKey of 3-[4-(2-imidazol-1-ylethylsulfonyl)phenyl]propanoic acid?
The InChIKey is TUPTZCFNGYRWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c17-14(18)6-3-12-1-4-13(5-2-12)21(19,20)10-9-16-8-7-15-11-16/h1-2,4-5,7-8,11H,3,6,9-10H2,(H,17,18).
What are the key properties of 3-[4-(2-imidazol-1-ylethylsulfonyl)phenyl]propanoic acid?
3-[4-(2-imidazol-1-ylethylsulfonyl)phenyl]propanoic acid has a molecular weight of 308.36 g/mol, XLogP of 1.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-imidazol-1-ylethylsulfonyl)phenyl]propanoic acid is sourced from PubChem (CID 43323528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).