4-methylbenzenesulfonic acid;1-octylimidazole

C18H28N2O3S — CID 175477505

IUPAC4-methylbenzenesulfonic acid;1-octylimidazole
SMILESCCCCCCCCn1ccnc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C11H20N2.C7H8O3S/c1-2-3-4-5-6-7-9-13-10-8-12-11-13;1-6-2-4-7(5-3-6)11(8,9)10/h8,10-11H,2-7,9H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyOIYGXTUCGBMQCK-UHFFFAOYSA-N
MW352.50 g/mol
LogP4.49
Rot. Bonds8

About 4-methylbenzenesulfonic acid;1-octylimidazole

4-methylbenzenesulfonic acid;1-octylimidazole (PubChem CID 175477505) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;1-octylimidazole.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;1-octylimidazole
PubChem CID175477505
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC Name4-methylbenzenesulfonic acid;1-octylimidazole
SMILESCCCCCCCCn1ccnc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C11H20N2.C7H8O3S/c1-2-3-4-5-6-7-9-13-10-8-12-11-13;1-6-2-4-7(5-3-6)11(8,9)10/h8,10-11H,2-7,9H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyOIYGXTUCGBMQCK-UHFFFAOYSA-N
XLogP4.49
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;1-octylimidazole?
The IUPAC name of 4-methylbenzenesulfonic acid;1-octylimidazole (CID 175477505) is 4-methylbenzenesulfonic acid;1-octylimidazole.
What is the SMILES notation for 4-methylbenzenesulfonic acid;1-octylimidazole?
The canonical SMILES for 4-methylbenzenesulfonic acid;1-octylimidazole is CCCCCCCCn1ccnc1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;1-octylimidazole?
The InChIKey is OIYGXTUCGBMQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2.C7H8O3S/c1-2-3-4-5-6-7-9-13-10-8-12-11-13;1-6-2-4-7(5-3-6)11(8,9)10/h8,10-11H,2-7,9H2,1H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonic acid;1-octylimidazole?
4-methylbenzenesulfonic acid;1-octylimidazole has a molecular weight of 352.50 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;1-octylimidazole is sourced from PubChem (CID 175477505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).