(3-methoxyphenyl) (E)-2-(3-chlorophenyl)ethenesulfonate

C15H13ClO4S — CID 155528319

IUPAC(3-methoxyphenyl) (E)-2-(3-chlorophenyl)ethenesulfonate
SMILESCOc1cccc(OS(=O)(=O)/C=C/c2cccc(Cl)c2)c1
InChIInChI=1S/C15H13ClO4S/c1-19-14-6-3-7-15(11-14)20-21(17,18)9-8-12-4-2-5-13(16)10-12/h2-11H,1H3/b9-8+
InChIKeyBFZVAZPTMXBHCG-CMDGGOBGSA-N
MW324.79 g/mol
LogP3.73
Rot. Bonds5

About (3-methoxyphenyl) (E)-2-(3-chlorophenyl)ethenesulfonate

(3-methoxyphenyl) (E)-2-(3-chlorophenyl)ethenesulfonate (PubChem CID 155528319) has the molecular formula C15H13ClO4S and a molecular weight of 324.79 g/mol. Its IUPAC name is (3-methoxyphenyl) (E)-2-(3-chlorophenyl)ethenesulfonate.

Molecular Properties

Compound Name(3-methoxyphenyl) (E)-2-(3-chlorophenyl)ethenesulfonate
PubChem CID155528319
Molecular FormulaC15H13ClO4S
Molecular Weight324.79 g/mol
Exact Mass324.02
IUPAC Name(3-methoxyphenyl) (E)-2-(3-chlorophenyl)ethenesulfonate
SMILESCOc1cccc(OS(=O)(=O)/C=C/c2cccc(Cl)c2)c1
InChIInChI=1S/C15H13ClO4S/c1-19-14-6-3-7-15(11-14)20-21(17,18)9-8-12-4-2-5-13(16)10-12/h2-11H,1H3/b9-8+
InChIKeyBFZVAZPTMXBHCG-CMDGGOBGSA-N
XLogP3.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methoxyphenyl) (E)-2-(3-chlorophenyl)ethenesulfonate?
The IUPAC name of (3-methoxyphenyl) (E)-2-(3-chlorophenyl)ethenesulfonate (CID 155528319) is (3-methoxyphenyl) (E)-2-(3-chlorophenyl)ethenesulfonate.
What is the SMILES notation for (3-methoxyphenyl) (E)-2-(3-chlorophenyl)ethenesulfonate?
The canonical SMILES for (3-methoxyphenyl) (E)-2-(3-chlorophenyl)ethenesulfonate is COc1cccc(OS(=O)(=O)/C=C/c2cccc(Cl)c2)c1.
What is the InChIKey of (3-methoxyphenyl) (E)-2-(3-chlorophenyl)ethenesulfonate?
The InChIKey is BFZVAZPTMXBHCG-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H13ClO4S/c1-19-14-6-3-7-15(11-14)20-21(17,18)9-8-12-4-2-5-13(16)10-12/h2-11H,1H3/b9-8+.
What are the key properties of (3-methoxyphenyl) (E)-2-(3-chlorophenyl)ethenesulfonate?
(3-methoxyphenyl) (E)-2-(3-chlorophenyl)ethenesulfonate has a molecular weight of 324.79 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl) (E)-2-(3-chlorophenyl)ethenesulfonate is sourced from PubChem (CID 155528319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).