3-(2-phenylimidazol-2-yl)propane-1-sulfonic acid

C12H14N2O3S — CID 175838256

IUPAC3-(2-phenylimidazol-2-yl)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCC1(c2ccccc2)N=CC=N1
InChIInChI=1S/C12H14N2O3S/c15-18(16,17)10-4-7-12(13-8-9-14-12)11-5-2-1-3-6-11/h1-3,5-6,8-9H,4,7,10H2,(H,15,16,17)
InChIKeyGMHZCWYVTGPEON-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.66
Rot. Bonds5

About 3-(2-phenylimidazol-2-yl)propane-1-sulfonic acid

3-(2-phenylimidazol-2-yl)propane-1-sulfonic acid (PubChem CID 175838256) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 3-(2-phenylimidazol-2-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2-phenylimidazol-2-yl)propane-1-sulfonic acid
PubChem CID175838256
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name3-(2-phenylimidazol-2-yl)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCC1(c2ccccc2)N=CC=N1
InChIInChI=1S/C12H14N2O3S/c15-18(16,17)10-4-7-12(13-8-9-14-12)11-5-2-1-3-6-11/h1-3,5-6,8-9H,4,7,10H2,(H,15,16,17)
InChIKeyGMHZCWYVTGPEON-UHFFFAOYSA-N
XLogP1.66
TPSA79.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.66
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-(2-phenylimidazol-2-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(2-phenylimidazol-2-yl)propane-1-sulfonic acid (CID 175838256) is 3-(2-phenylimidazol-2-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(2-phenylimidazol-2-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(2-phenylimidazol-2-yl)propane-1-sulfonic acid is O=S(=O)(O)CCCC1(c2ccccc2)N=CC=N1.
What is the InChIKey of 3-(2-phenylimidazol-2-yl)propane-1-sulfonic acid?
The InChIKey is GMHZCWYVTGPEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c15-18(16,17)10-4-7-12(13-8-9-14-12)11-5-2-1-3-6-11/h1-3,5-6,8-9H,4,7,10H2,(H,15,16,17).
What are the key properties of 3-(2-phenylimidazol-2-yl)propane-1-sulfonic acid?
3-(2-phenylimidazol-2-yl)propane-1-sulfonic acid has a molecular weight of 266.32 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylimidazol-2-yl)propane-1-sulfonic acid is sourced from PubChem (CID 175838256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).