(3-methylphenyl) (E)-2-phenylethenesulfonate

C15H14O3S — CID 6270191

IUPAC(3-methylphenyl) (E)-2-phenylethenesulfonate
SMILESCc1cccc(OS(=O)(=O)/C=C/c2ccccc2)c1
InChIInChI=1S/C15H14O3S/c1-13-6-5-9-15(12-13)18-19(16,17)11-10-14-7-3-2-4-8-14/h2-12H,1H3/b11-10+
InChIKeySEPMQFUPDKZGIH-ZHACJKMWSA-N
MW274.34 g/mol
LogP3.37
Rot. Bonds4

About (3-methylphenyl) (E)-2-phenylethenesulfonate

(3-methylphenyl) (E)-2-phenylethenesulfonate (PubChem CID 6270191) has the molecular formula C15H14O3S and a molecular weight of 274.34 g/mol. Its IUPAC name is (3-methylphenyl) (E)-2-phenylethenesulfonate.

Molecular Properties

Compound Name(3-methylphenyl) (E)-2-phenylethenesulfonate
PubChem CID6270191
Molecular FormulaC15H14O3S
Molecular Weight274.34 g/mol
Exact Mass274.07
IUPAC Name(3-methylphenyl) (E)-2-phenylethenesulfonate
SMILESCc1cccc(OS(=O)(=O)/C=C/c2ccccc2)c1
InChIInChI=1S/C15H14O3S/c1-13-6-5-9-15(12-13)18-19(16,17)11-10-14-7-3-2-4-8-14/h2-12H,1H3/b11-10+
InChIKeySEPMQFUPDKZGIH-ZHACJKMWSA-N
XLogP3.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3-methylphenyl) (E)-2-phenylethenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) (E)-2-phenylethenesulfonate?
The IUPAC name of (3-methylphenyl) (E)-2-phenylethenesulfonate (CID 6270191) is (3-methylphenyl) (E)-2-phenylethenesulfonate.
What is the SMILES notation for (3-methylphenyl) (E)-2-phenylethenesulfonate?
The canonical SMILES for (3-methylphenyl) (E)-2-phenylethenesulfonate is Cc1cccc(OS(=O)(=O)/C=C/c2ccccc2)c1.
What is the InChIKey of (3-methylphenyl) (E)-2-phenylethenesulfonate?
The InChIKey is SEPMQFUPDKZGIH-ZHACJKMWSA-N. The full InChI is InChI=1S/C15H14O3S/c1-13-6-5-9-15(12-13)18-19(16,17)11-10-14-7-3-2-4-8-14/h2-12H,1H3/b11-10+.
What are the key properties of (3-methylphenyl) (E)-2-phenylethenesulfonate?
(3-methylphenyl) (E)-2-phenylethenesulfonate has a molecular weight of 274.34 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) (E)-2-phenylethenesulfonate is sourced from PubChem (CID 6270191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).