(E)-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-ene-1,4-diol

C17H17FO4S — CID 18768712

IUPAC(E)-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-ene-1,4-diol
SMILESCS(=O)(=O)c1ccc(/C(CO)=C(\CO)c2ccc(F)cc2)cc1
InChIInChI=1S/C17H17FO4S/c1-23(21,22)15-8-4-13(5-9-15)17(11-20)16(10-19)12-2-6-14(18)7-3-12/h2-9,19-20H,10-11H2,1H3/b17-16+
InChIKeyXPBLRFOLEJXJDW-WUKNDPDISA-N
MW336.38 g/mol
LogP2.12
Rot. Bonds5

About (E)-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-ene-1,4-diol

(E)-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-ene-1,4-diol (PubChem CID 18768712) has the molecular formula C17H17FO4S and a molecular weight of 336.38 g/mol. Its IUPAC name is (E)-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-ene-1,4-diol.

Molecular Properties

Compound Name(E)-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-ene-1,4-diol
PubChem CID18768712
Molecular FormulaC17H17FO4S
Molecular Weight336.38 g/mol
Exact Mass336.08
IUPAC Name(E)-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-ene-1,4-diol
SMILESCS(=O)(=O)c1ccc(/C(CO)=C(\CO)c2ccc(F)cc2)cc1
InChIInChI=1S/C17H17FO4S/c1-23(21,22)15-8-4-13(5-9-15)17(11-20)16(10-19)12-2-6-14(18)7-3-12/h2-9,19-20H,10-11H2,1H3/b17-16+
InChIKeyXPBLRFOLEJXJDW-WUKNDPDISA-N
XLogP2.12
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-ene-1,4-diol?
The IUPAC name of (E)-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-ene-1,4-diol (CID 18768712) is (E)-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-ene-1,4-diol.
What is the SMILES notation for (E)-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-ene-1,4-diol?
The canonical SMILES for (E)-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-ene-1,4-diol is CS(=O)(=O)c1ccc(/C(CO)=C(\CO)c2ccc(F)cc2)cc1.
What is the InChIKey of (E)-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-ene-1,4-diol?
The InChIKey is XPBLRFOLEJXJDW-WUKNDPDISA-N. The full InChI is InChI=1S/C17H17FO4S/c1-23(21,22)15-8-4-13(5-9-15)17(11-20)16(10-19)12-2-6-14(18)7-3-12/h2-9,19-20H,10-11H2,1H3/b17-16+.
What are the key properties of (E)-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-ene-1,4-diol?
(E)-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-ene-1,4-diol has a molecular weight of 336.38 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-ene-1,4-diol is sourced from PubChem (CID 18768712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).