(E)-3-(4-methylsulfanylphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid

C17H16O4S2 — CID 71654350

IUPAC(E)-3-(4-methylsulfanylphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid
SMILESCSc1ccc(/C=C(/C(=O)O)c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C17H16O4S2/c1-22-14-7-3-12(4-8-14)11-16(17(18)19)13-5-9-15(10-6-13)23(2,20)21/h3-11H,1-2H3,(H,18,19)/b16-11+
InChIKeyUGLLVIPJQKMXLI-LFIBNONCSA-N
MW348.45 g/mol
LogP3.44
Rot. Bonds5

About (E)-3-(4-methylsulfanylphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid

(E)-3-(4-methylsulfanylphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid (PubChem CID 71654350) has the molecular formula C17H16O4S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is (E)-3-(4-methylsulfanylphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-methylsulfanylphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid
PubChem CID71654350
Molecular FormulaC17H16O4S2
Molecular Weight348.45 g/mol
Exact Mass348.05
IUPAC Name(E)-3-(4-methylsulfanylphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid
SMILESCSc1ccc(/C=C(/C(=O)O)c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C17H16O4S2/c1-22-14-7-3-12(4-8-14)11-16(17(18)19)13-5-9-15(10-6-13)23(2,20)21/h3-11H,1-2H3,(H,18,19)/b16-11+
InChIKeyUGLLVIPJQKMXLI-LFIBNONCSA-N
XLogP3.44
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methylsulfanylphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-methylsulfanylphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid (CID 71654350) is (E)-3-(4-methylsulfanylphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-methylsulfanylphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-methylsulfanylphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid is CSc1ccc(/C=C(/C(=O)O)c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of (E)-3-(4-methylsulfanylphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid?
The InChIKey is UGLLVIPJQKMXLI-LFIBNONCSA-N. The full InChI is InChI=1S/C17H16O4S2/c1-22-14-7-3-12(4-8-14)11-16(17(18)19)13-5-9-15(10-6-13)23(2,20)21/h3-11H,1-2H3,(H,18,19)/b16-11+.
What are the key properties of (E)-3-(4-methylsulfanylphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid?
(E)-3-(4-methylsulfanylphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid has a molecular weight of 348.45 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methylsulfanylphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid is sourced from PubChem (CID 71654350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).