(E)-1-hydroxy-4-[4-(naphthalen-2-ylsulfonylmethyl)phenyl]but-3-en-2-one

C21H18O4S — CID 158657748

IUPAC(E)-1-hydroxy-4-[4-(naphthalen-2-ylsulfonylmethyl)phenyl]but-3-en-2-one
SMILESO=C(/C=C/c1ccc(CS(=O)(=O)c2ccc3ccccc3c2)cc1)CO
InChIInChI=1S/C21H18O4S/c22-14-20(23)11-9-16-5-7-17(8-6-16)15-26(24,25)21-12-10-18-3-1-2-4-19(18)13-21/h1-13,22H,14-15H2/b11-9+
InChIKeyICIXPKDNAQJYID-PKNBQFBNSA-N
MW366.44 g/mol
LogP3.39
Rot. Bonds6

About (E)-1-hydroxy-4-[4-(naphthalen-2-ylsulfonylmethyl)phenyl]but-3-en-2-one

(E)-1-hydroxy-4-[4-(naphthalen-2-ylsulfonylmethyl)phenyl]but-3-en-2-one (PubChem CID 158657748) has the molecular formula C21H18O4S and a molecular weight of 366.44 g/mol. Its IUPAC name is (E)-1-hydroxy-4-[4-(naphthalen-2-ylsulfonylmethyl)phenyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-1-hydroxy-4-[4-(naphthalen-2-ylsulfonylmethyl)phenyl]but-3-en-2-one
PubChem CID158657748
Molecular FormulaC21H18O4S
Molecular Weight366.44 g/mol
Exact Mass366.09
IUPAC Name(E)-1-hydroxy-4-[4-(naphthalen-2-ylsulfonylmethyl)phenyl]but-3-en-2-one
SMILESO=C(/C=C/c1ccc(CS(=O)(=O)c2ccc3ccccc3c2)cc1)CO
InChIInChI=1S/C21H18O4S/c22-14-20(23)11-9-16-5-7-17(8-6-16)15-26(24,25)21-12-10-18-3-1-2-4-19(18)13-21/h1-13,22H,14-15H2/b11-9+
InChIKeyICIXPKDNAQJYID-PKNBQFBNSA-N
XLogP3.39
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-1-hydroxy-4-[4-(naphthalen-2-ylsulfonylmethyl)phenyl]but-3-en-2-one 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 (E)-1-hydroxy-4-[4-(naphthalen-2-ylsulfonylmethyl)phenyl]but-3-en-2-one?
The IUPAC name of (E)-1-hydroxy-4-[4-(naphthalen-2-ylsulfonylmethyl)phenyl]but-3-en-2-one (CID 158657748) is (E)-1-hydroxy-4-[4-(naphthalen-2-ylsulfonylmethyl)phenyl]but-3-en-2-one.
What is the SMILES notation for (E)-1-hydroxy-4-[4-(naphthalen-2-ylsulfonylmethyl)phenyl]but-3-en-2-one?
The canonical SMILES for (E)-1-hydroxy-4-[4-(naphthalen-2-ylsulfonylmethyl)phenyl]but-3-en-2-one is O=C(/C=C/c1ccc(CS(=O)(=O)c2ccc3ccccc3c2)cc1)CO.
What is the InChIKey of (E)-1-hydroxy-4-[4-(naphthalen-2-ylsulfonylmethyl)phenyl]but-3-en-2-one?
The InChIKey is ICIXPKDNAQJYID-PKNBQFBNSA-N. The full InChI is InChI=1S/C21H18O4S/c22-14-20(23)11-9-16-5-7-17(8-6-16)15-26(24,25)21-12-10-18-3-1-2-4-19(18)13-21/h1-13,22H,14-15H2/b11-9+.
What are the key properties of (E)-1-hydroxy-4-[4-(naphthalen-2-ylsulfonylmethyl)phenyl]but-3-en-2-one?
(E)-1-hydroxy-4-[4-(naphthalen-2-ylsulfonylmethyl)phenyl]but-3-en-2-one has a molecular weight of 366.44 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-hydroxy-4-[4-(naphthalen-2-ylsulfonylmethyl)phenyl]but-3-en-2-one is sourced from PubChem (CID 158657748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).