4-methylaniline;(E)-2-(4-methylphenyl)-1-phenylethenesulfonic acid

C22H23NO3S — CID 90486972

IUPAC4-methylaniline;(E)-2-(4-methylphenyl)-1-phenylethenesulfonic acid
SMILESCc1ccc(/C=C(\c2ccccc2)S(=O)(=O)O)cc1.Cc1ccc(N)cc1
InChIInChI=1S/C15H14O3S.C7H9N/c1-12-7-9-13(10-8-12)11-15(19(16,17)18)14-5-3-2-4-6-14;1-6-2-4-7(8)5-3-6/h2-11H,1H3,(H,16,17,18);2-5H,8H2,1H3/b15-11+;
InChIKeyHZYLHGZHVRBFAR-KRWCAOSLSA-N
MW381.50 g/mol
LogP4.96
Rot. Bonds3

About 4-methylaniline;(E)-2-(4-methylphenyl)-1-phenylethenesulfonic acid

4-methylaniline;(E)-2-(4-methylphenyl)-1-phenylethenesulfonic acid (PubChem CID 90486972) has the molecular formula C22H23NO3S and a molecular weight of 381.50 g/mol. Its IUPAC name is 4-methylaniline;(E)-2-(4-methylphenyl)-1-phenylethenesulfonic acid.

Molecular Properties

Compound Name4-methylaniline;(E)-2-(4-methylphenyl)-1-phenylethenesulfonic acid
PubChem CID90486972
Molecular FormulaC22H23NO3S
Molecular Weight381.50 g/mol
Exact Mass381.14
IUPAC Name4-methylaniline;(E)-2-(4-methylphenyl)-1-phenylethenesulfonic acid
SMILESCc1ccc(/C=C(\c2ccccc2)S(=O)(=O)O)cc1.Cc1ccc(N)cc1
InChIInChI=1S/C15H14O3S.C7H9N/c1-12-7-9-13(10-8-12)11-15(19(16,17)18)14-5-3-2-4-6-14;1-6-2-4-7(8)5-3-6/h2-11H,1H3,(H,16,17,18);2-5H,8H2,1H3/b15-11+;
InChIKeyHZYLHGZHVRBFAR-KRWCAOSLSA-N
XLogP4.96
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'stilbene', '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-methylaniline;(E)-2-(4-methylphenyl)-1-phenylethenesulfonic acid?
The IUPAC name of 4-methylaniline;(E)-2-(4-methylphenyl)-1-phenylethenesulfonic acid (CID 90486972) is 4-methylaniline;(E)-2-(4-methylphenyl)-1-phenylethenesulfonic acid.
What is the SMILES notation for 4-methylaniline;(E)-2-(4-methylphenyl)-1-phenylethenesulfonic acid?
The canonical SMILES for 4-methylaniline;(E)-2-(4-methylphenyl)-1-phenylethenesulfonic acid is Cc1ccc(/C=C(\c2ccccc2)S(=O)(=O)O)cc1.Cc1ccc(N)cc1.
What is the InChIKey of 4-methylaniline;(E)-2-(4-methylphenyl)-1-phenylethenesulfonic acid?
The InChIKey is HZYLHGZHVRBFAR-KRWCAOSLSA-N. The full InChI is InChI=1S/C15H14O3S.C7H9N/c1-12-7-9-13(10-8-12)11-15(19(16,17)18)14-5-3-2-4-6-14;1-6-2-4-7(8)5-3-6/h2-11H,1H3,(H,16,17,18);2-5H,8H2,1H3/b15-11+;.
What are the key properties of 4-methylaniline;(E)-2-(4-methylphenyl)-1-phenylethenesulfonic acid?
4-methylaniline;(E)-2-(4-methylphenyl)-1-phenylethenesulfonic acid has a molecular weight of 381.50 g/mol, XLogP of 4.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylaniline;(E)-2-(4-methylphenyl)-1-phenylethenesulfonic acid is sourced from PubChem (CID 90486972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).