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

C21H18O4S — CID 159899487

IUPAC(E)-1-hydroxy-4-[4-(naphthalen-1-ylsulfonylmethyl)phenyl]but-3-en-2-one
SMILESO=C(/C=C/c1ccc(CS(=O)(=O)c2cccc3ccccc23)cc1)CO
InChIInChI=1S/C21H18O4S/c22-14-19(23)13-12-16-8-10-17(11-9-16)15-26(24,25)21-7-3-5-18-4-1-2-6-20(18)21/h1-13,22H,14-15H2/b13-12+
InChIKeyNVTQIXJJYWVFLK-OUKQBFOZSA-N
MW366.44 g/mol
LogP3.39
Rot. Bonds6

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

(E)-1-hydroxy-4-[4-(naphthalen-1-ylsulfonylmethyl)phenyl]but-3-en-2-one (PubChem CID 159899487) has the molecular formula C21H18O4S and a molecular weight of 366.44 g/mol. Its IUPAC name is (E)-1-hydroxy-4-[4-(naphthalen-1-ylsulfonylmethyl)phenyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-1-hydroxy-4-[4-(naphthalen-1-ylsulfonylmethyl)phenyl]but-3-en-2-one
PubChem CID159899487
Molecular FormulaC21H18O4S
Molecular Weight366.44 g/mol
Exact Mass366.09
IUPAC Name(E)-1-hydroxy-4-[4-(naphthalen-1-ylsulfonylmethyl)phenyl]but-3-en-2-one
SMILESO=C(/C=C/c1ccc(CS(=O)(=O)c2cccc3ccccc23)cc1)CO
InChIInChI=1S/C21H18O4S/c22-14-19(23)13-12-16-8-10-17(11-9-16)15-26(24,25)21-7-3-5-18-4-1-2-6-20(18)21/h1-13,22H,14-15H2/b13-12+
InChIKeyNVTQIXJJYWVFLK-OUKQBFOZSA-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'}

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Related Compounds

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CID 158657748
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CID 161163132
CID 161163132
CID 167702100
CID 167702100
CID 71329558
CID 71329558
CID 102044266
CID 102044266
CID 157534838
CID 157534838

Frequently Asked Questions

What is the IUPAC name of (E)-1-hydroxy-4-[4-(naphthalen-1-ylsulfonylmethyl)phenyl]but-3-en-2-one?
The IUPAC name of (E)-1-hydroxy-4-[4-(naphthalen-1-ylsulfonylmethyl)phenyl]but-3-en-2-one (CID 159899487) is (E)-1-hydroxy-4-[4-(naphthalen-1-ylsulfonylmethyl)phenyl]but-3-en-2-one.
What is the SMILES notation for (E)-1-hydroxy-4-[4-(naphthalen-1-ylsulfonylmethyl)phenyl]but-3-en-2-one?
The canonical SMILES for (E)-1-hydroxy-4-[4-(naphthalen-1-ylsulfonylmethyl)phenyl]but-3-en-2-one is O=C(/C=C/c1ccc(CS(=O)(=O)c2cccc3ccccc23)cc1)CO.
What is the InChIKey of (E)-1-hydroxy-4-[4-(naphthalen-1-ylsulfonylmethyl)phenyl]but-3-en-2-one?
The InChIKey is NVTQIXJJYWVFLK-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H18O4S/c22-14-19(23)13-12-16-8-10-17(11-9-16)15-26(24,25)21-7-3-5-18-4-1-2-6-20(18)21/h1-13,22H,14-15H2/b13-12+.
What are the key properties of (E)-1-hydroxy-4-[4-(naphthalen-1-ylsulfonylmethyl)phenyl]but-3-en-2-one?
(E)-1-hydroxy-4-[4-(naphthalen-1-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-1-ylsulfonylmethyl)phenyl]but-3-en-2-one is sourced from PubChem (CID 159899487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).