[3-[2-(4-cyanophenyl)ethoxy]-5-methylphenyl] benzenesulfonate

C22H19NO4S — CID 22033541

IUPAC[3-[2-(4-cyanophenyl)ethoxy]-5-methylphenyl] benzenesulfonate
SMILESCc1cc(OCCc2ccc(C#N)cc2)cc(OS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C22H19NO4S/c1-17-13-20(26-12-11-18-7-9-19(16-23)10-8-18)15-21(14-17)27-28(24,25)22-5-3-2-4-6-22/h2-10,13-15H,11-12H2,1H3
InChIKeyCRTDZMMASKDJMY-UHFFFAOYSA-N
MW393.46 g/mol
LogP4.26
Rot. Bonds7

About [3-[2-(4-cyanophenyl)ethoxy]-5-methylphenyl] benzenesulfonate

[3-[2-(4-cyanophenyl)ethoxy]-5-methylphenyl] benzenesulfonate (PubChem CID 22033541) has the molecular formula C22H19NO4S and a molecular weight of 393.46 g/mol. Its IUPAC name is [3-[2-(4-cyanophenyl)ethoxy]-5-methylphenyl] benzenesulfonate.

Molecular Properties

Compound Name[3-[2-(4-cyanophenyl)ethoxy]-5-methylphenyl] benzenesulfonate
PubChem CID22033541
Molecular FormulaC22H19NO4S
Molecular Weight393.46 g/mol
Exact Mass393.10
IUPAC Name[3-[2-(4-cyanophenyl)ethoxy]-5-methylphenyl] benzenesulfonate
SMILESCc1cc(OCCc2ccc(C#N)cc2)cc(OS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C22H19NO4S/c1-17-13-20(26-12-11-18-7-9-19(16-23)10-8-18)15-21(14-17)27-28(24,25)22-5-3-2-4-6-22/h2-10,13-15H,11-12H2,1H3
InChIKeyCRTDZMMASKDJMY-UHFFFAOYSA-N
XLogP4.26
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(4-cyanophenyl)ethoxy]-5-methylphenyl] benzenesulfonate?
The IUPAC name of [3-[2-(4-cyanophenyl)ethoxy]-5-methylphenyl] benzenesulfonate (CID 22033541) is [3-[2-(4-cyanophenyl)ethoxy]-5-methylphenyl] benzenesulfonate.
What is the SMILES notation for [3-[2-(4-cyanophenyl)ethoxy]-5-methylphenyl] benzenesulfonate?
The canonical SMILES for [3-[2-(4-cyanophenyl)ethoxy]-5-methylphenyl] benzenesulfonate is Cc1cc(OCCc2ccc(C#N)cc2)cc(OS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of [3-[2-(4-cyanophenyl)ethoxy]-5-methylphenyl] benzenesulfonate?
The InChIKey is CRTDZMMASKDJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4S/c1-17-13-20(26-12-11-18-7-9-19(16-23)10-8-18)15-21(14-17)27-28(24,25)22-5-3-2-4-6-22/h2-10,13-15H,11-12H2,1H3.
What are the key properties of [3-[2-(4-cyanophenyl)ethoxy]-5-methylphenyl] benzenesulfonate?
[3-[2-(4-cyanophenyl)ethoxy]-5-methylphenyl] benzenesulfonate has a molecular weight of 393.46 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(4-cyanophenyl)ethoxy]-5-methylphenyl] benzenesulfonate is sourced from PubChem (CID 22033541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).