(E)-1-naphthalen-1-ylsulfonyl-4-phenylbut-3-en-2-one

C20H16O3S — CID 102044266

IUPAC(E)-1-naphthalen-1-ylsulfonyl-4-phenylbut-3-en-2-one
SMILESO=C(/C=C/c1ccccc1)CS(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C20H16O3S/c21-18(14-13-16-7-2-1-3-8-16)15-24(22,23)20-12-6-10-17-9-4-5-11-19(17)20/h1-14H,15H2/b14-13+
InChIKeyYBVYGXPJMLYUFR-BUHFOSPRSA-N
MW336.41 g/mol
LogP3.90
Rot. Bonds5

About (E)-1-naphthalen-1-ylsulfonyl-4-phenylbut-3-en-2-one

(E)-1-naphthalen-1-ylsulfonyl-4-phenylbut-3-en-2-one (PubChem CID 102044266) has the molecular formula C20H16O3S and a molecular weight of 336.41 g/mol. Its IUPAC name is (E)-1-naphthalen-1-ylsulfonyl-4-phenylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-1-naphthalen-1-ylsulfonyl-4-phenylbut-3-en-2-one
PubChem CID102044266
Molecular FormulaC20H16O3S
Molecular Weight336.41 g/mol
Exact Mass336.08
IUPAC Name(E)-1-naphthalen-1-ylsulfonyl-4-phenylbut-3-en-2-one
SMILESO=C(/C=C/c1ccccc1)CS(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C20H16O3S/c21-18(14-13-16-7-2-1-3-8-16)15-24(22,23)20-12-6-10-17-9-4-5-11-19(17)20/h1-14H,15H2/b14-13+
InChIKeyYBVYGXPJMLYUFR-BUHFOSPRSA-N
XLogP3.90
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(benzenesulfonyl)-4-(4-tert-butylphenyl)but-3-en-2-one
CID 141101643
(E)-2-oxo-4-phenyl-N-[(E)-2-phenylethenyl]but-3-ene-1-sulfonamide
CID 69484131
2-(5-phenacylsulfonylnaphthalen-1-yl)sulfonyl-1-phenylethanone
CID 1116105
(E)-N-hydroxy-3-[4-(naphthalen-1-ylsulfonylamino)phenyl]prop-2-enamide
CID 10992230
calcium;sodium;carboxy naphthalene-1-sulfonate;hydride
CID 175313978
1-(benzenesulfonyl)-4-(4-propan-2-ylphenyl)but-3-en-2-one
CID 141101641
naphthalen-1-yl 3-phenylprop-2-enoate
CID 788595
(E)-2,4-dioxo-6-phenylhex-5-enal
CID 144721272
tert-butyl naphthalene-1-sulfonate
CID 22062611
tricalcium;bis(naphthalene-1-sulfonate);dicarbonate
CID 173383364
naphthalene-1-sulfonic acid
CID 158712346
(NE)-N-benzylidenenaphthalene-1-sulfonamide
CID 15184776

Frequently Asked Questions

What is the IUPAC name of (E)-1-naphthalen-1-ylsulfonyl-4-phenylbut-3-en-2-one?
The IUPAC name of (E)-1-naphthalen-1-ylsulfonyl-4-phenylbut-3-en-2-one (CID 102044266) is (E)-1-naphthalen-1-ylsulfonyl-4-phenylbut-3-en-2-one.
What is the SMILES notation for (E)-1-naphthalen-1-ylsulfonyl-4-phenylbut-3-en-2-one?
The canonical SMILES for (E)-1-naphthalen-1-ylsulfonyl-4-phenylbut-3-en-2-one is O=C(/C=C/c1ccccc1)CS(=O)(=O)c1cccc2ccccc12.
What is the InChIKey of (E)-1-naphthalen-1-ylsulfonyl-4-phenylbut-3-en-2-one?
The InChIKey is YBVYGXPJMLYUFR-BUHFOSPRSA-N. The full InChI is InChI=1S/C20H16O3S/c21-18(14-13-16-7-2-1-3-8-16)15-24(22,23)20-12-6-10-17-9-4-5-11-19(17)20/h1-14H,15H2/b14-13+.
What are the key properties of (E)-1-naphthalen-1-ylsulfonyl-4-phenylbut-3-en-2-one?
(E)-1-naphthalen-1-ylsulfonyl-4-phenylbut-3-en-2-one has a molecular weight of 336.41 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-naphthalen-1-ylsulfonyl-4-phenylbut-3-en-2-one is sourced from PubChem (CID 102044266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).