3-[3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]propane-1-sulfonic acid

C15H22N2O3S — CID 87306797

IUPAC3-[3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]propane-1-sulfonic acid
SMILESCc1cc(C)c(N2C=CN(CCCS(=O)(=O)O)C2)c(C)c1
InChIInChI=1S/C15H22N2O3S/c1-12-9-13(2)15(14(3)10-12)17-7-6-16(11-17)5-4-8-21(18,19)20/h6-7,9-10H,4-5,8,11H2,1-3H3,(H,18,19,20)
InChIKeyCXPAFTJYWAANLJ-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.44
Rot. Bonds5

About 3-[3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]propane-1-sulfonic acid

3-[3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]propane-1-sulfonic acid (PubChem CID 87306797) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 3-[3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]propane-1-sulfonic acid
PubChem CID87306797
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name3-[3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]propane-1-sulfonic acid
SMILESCc1cc(C)c(N2C=CN(CCCS(=O)(=O)O)C2)c(C)c1
InChIInChI=1S/C15H22N2O3S/c1-12-9-13(2)15(14(3)10-12)17-7-6-16(11-17)5-4-8-21(18,19)20/h6-7,9-10H,4-5,8,11H2,1-3H3,(H,18,19,20)
InChIKeyCXPAFTJYWAANLJ-UHFFFAOYSA-N
XLogP2.44
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]propane-1-sulfonic acid (CID 87306797) is 3-[3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]propane-1-sulfonic acid is Cc1cc(C)c(N2C=CN(CCCS(=O)(=O)O)C2)c(C)c1.
What is the InChIKey of 3-[3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]propane-1-sulfonic acid?
The InChIKey is CXPAFTJYWAANLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-12-9-13(2)15(14(3)10-12)17-7-6-16(11-17)5-4-8-21(18,19)20/h6-7,9-10H,4-5,8,11H2,1-3H3,(H,18,19,20).
What are the key properties of 3-[3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]propane-1-sulfonic acid?
3-[3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]propane-1-sulfonic acid has a molecular weight of 310.42 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 87306797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).