(E)-3-[3-methoxy-4-(2,4,6-trimethylphenyl)sulfonyloxyphenyl]prop-2-enoic acid

C19H20O6S — CID 8934550

IUPAC(E)-3-[3-methoxy-4-(2,4,6-trimethylphenyl)sulfonyloxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)ccc1OS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C19H20O6S/c1-12-9-13(2)19(14(3)10-12)26(22,23)25-16-7-5-15(6-8-18(20)21)11-17(16)24-4/h5-11H,1-4H3,(H,20,21)/b8-6+
InChIKeyJYLUMIHSUJJCEO-SOFGYWHQSA-N
MW376.43 g/mol
LogP3.49
Rot. Bonds6

About (E)-3-[3-methoxy-4-(2,4,6-trimethylphenyl)sulfonyloxyphenyl]prop-2-enoic acid

(E)-3-[3-methoxy-4-(2,4,6-trimethylphenyl)sulfonyloxyphenyl]prop-2-enoic acid (PubChem CID 8934550) has the molecular formula C19H20O6S and a molecular weight of 376.43 g/mol. Its IUPAC name is (E)-3-[3-methoxy-4-(2,4,6-trimethylphenyl)sulfonyloxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-methoxy-4-(2,4,6-trimethylphenyl)sulfonyloxyphenyl]prop-2-enoic acid
PubChem CID8934550
Molecular FormulaC19H20O6S
Molecular Weight376.43 g/mol
Exact Mass376.10
IUPAC Name(E)-3-[3-methoxy-4-(2,4,6-trimethylphenyl)sulfonyloxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)ccc1OS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C19H20O6S/c1-12-9-13(2)19(14(3)10-12)26(22,23)25-16-7-5-15(6-8-18(20)21)11-17(16)24-4/h5-11H,1-4H3,(H,20,21)/b8-6+
InChIKeyJYLUMIHSUJJCEO-SOFGYWHQSA-N
XLogP3.49
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-methoxy-4-(2,4,6-trimethylphenyl)sulfonyloxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-methoxy-4-(2,4,6-trimethylphenyl)sulfonyloxyphenyl]prop-2-enoic acid (CID 8934550) is (E)-3-[3-methoxy-4-(2,4,6-trimethylphenyl)sulfonyloxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-methoxy-4-(2,4,6-trimethylphenyl)sulfonyloxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-methoxy-4-(2,4,6-trimethylphenyl)sulfonyloxyphenyl]prop-2-enoic acid is COc1cc(/C=C/C(=O)O)ccc1OS(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of (E)-3-[3-methoxy-4-(2,4,6-trimethylphenyl)sulfonyloxyphenyl]prop-2-enoic acid?
The InChIKey is JYLUMIHSUJJCEO-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H20O6S/c1-12-9-13(2)19(14(3)10-12)26(22,23)25-16-7-5-15(6-8-18(20)21)11-17(16)24-4/h5-11H,1-4H3,(H,20,21)/b8-6+.
What are the key properties of (E)-3-[3-methoxy-4-(2,4,6-trimethylphenyl)sulfonyloxyphenyl]prop-2-enoic acid?
(E)-3-[3-methoxy-4-(2,4,6-trimethylphenyl)sulfonyloxyphenyl]prop-2-enoic acid has a molecular weight of 376.43 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-methoxy-4-(2,4,6-trimethylphenyl)sulfonyloxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 8934550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).