4-(4-bromophenyl)-1-[(E)-2-(4-bromophenyl)ethenyl]sulfonylbut-3-en-2-one

C18H14Br2O3S — CID 173174217

IUPAC4-(4-bromophenyl)-1-[(E)-2-(4-bromophenyl)ethenyl]sulfonylbut-3-en-2-one
SMILESO=C(C=Cc1ccc(Br)cc1)CS(=O)(=O)/C=C/c1ccc(Br)cc1
InChIInChI=1S/C18H14Br2O3S/c19-16-6-1-14(2-7-16)5-10-18(21)13-24(22,23)12-11-15-3-8-17(20)9-4-15/h1-12H,13H2/b10-5?,12-11+
InChIKeyCFAOOSXHTMNULH-XOSCXYPOSA-N
MW470.18 g/mol
LogP4.88
Rot. Bonds6

About 4-(4-bromophenyl)-1-[(E)-2-(4-bromophenyl)ethenyl]sulfonylbut-3-en-2-one

4-(4-bromophenyl)-1-[(E)-2-(4-bromophenyl)ethenyl]sulfonylbut-3-en-2-one (PubChem CID 173174217) has the molecular formula C18H14Br2O3S and a molecular weight of 470.18 g/mol. Its IUPAC name is 4-(4-bromophenyl)-1-[(E)-2-(4-bromophenyl)ethenyl]sulfonylbut-3-en-2-one.

Molecular Properties

Compound Name4-(4-bromophenyl)-1-[(E)-2-(4-bromophenyl)ethenyl]sulfonylbut-3-en-2-one
PubChem CID173174217
Molecular FormulaC18H14Br2O3S
Molecular Weight470.18 g/mol
Exact Mass467.90
IUPAC Name4-(4-bromophenyl)-1-[(E)-2-(4-bromophenyl)ethenyl]sulfonylbut-3-en-2-one
SMILESO=C(C=Cc1ccc(Br)cc1)CS(=O)(=O)/C=C/c1ccc(Br)cc1
InChIInChI=1S/C18H14Br2O3S/c19-16-6-1-14(2-7-16)5-10-18(21)13-24(22,23)12-11-15-3-8-17(20)9-4-15/h1-12H,13H2/b10-5?,12-11+
InChIKeyCFAOOSXHTMNULH-XOSCXYPOSA-N
XLogP4.88
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.18
LogP ≤ 54.88
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

(E)-4-(4-iodophenyl)-1-[2-(4-iodophenyl)ethenylsulfonyl]but-3-en-2-one
CID 173037329
1-(4-bromophenyl)-5-hydroxypent-1-en-3-one
CID 175031144
(Z)-4-(3-amino-4-methoxyphenyl)-1-[2-(3-amino-4-methoxyphenyl)ethenylsulfonyl]but-3-en-2-one
CID 173037235
1,5-bis(4-bromophenyl)penta-1,4-dien-3-one
CID 5127600
ethyl 5-(4-bromophenyl)-3-oxopent-4-enoate
CID 54174182
(E)-4-(3,4,5-trimethoxyphenyl)-1-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one
CID 11511540
4-(4-bromophenyl)-1-[2-(4-bromophenyl)ethenylsulfinyl]but-3-en-2-one
CID 66992682
2-(4-bromophenyl)-N,N-dimethylethenesulfonamide
CID 171130245
1,4-bis(2-ethylsulfonylethenyl)benzene
CID 57028343
1-[[(E)-2-(4-bromophenyl)ethenyl]sulfonylmethyl]-4-(trifluoromethyl)benzene
CID 22065308
1-bromo-4-[2-[4-(trifluoromethyl)phenyl]ethenylsulfonylmethyl]benzene
CID 91375961
ethyl (E)-3-[4-(4-bromophenyl)phenyl]prop-2-enoate
CID 10544468

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-1-[(E)-2-(4-bromophenyl)ethenyl]sulfonylbut-3-en-2-one?
The IUPAC name of 4-(4-bromophenyl)-1-[(E)-2-(4-bromophenyl)ethenyl]sulfonylbut-3-en-2-one (CID 173174217) is 4-(4-bromophenyl)-1-[(E)-2-(4-bromophenyl)ethenyl]sulfonylbut-3-en-2-one.
What is the SMILES notation for 4-(4-bromophenyl)-1-[(E)-2-(4-bromophenyl)ethenyl]sulfonylbut-3-en-2-one?
The canonical SMILES for 4-(4-bromophenyl)-1-[(E)-2-(4-bromophenyl)ethenyl]sulfonylbut-3-en-2-one is O=C(C=Cc1ccc(Br)cc1)CS(=O)(=O)/C=C/c1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)-1-[(E)-2-(4-bromophenyl)ethenyl]sulfonylbut-3-en-2-one?
The InChIKey is CFAOOSXHTMNULH-XOSCXYPOSA-N. The full InChI is InChI=1S/C18H14Br2O3S/c19-16-6-1-14(2-7-16)5-10-18(21)13-24(22,23)12-11-15-3-8-17(20)9-4-15/h1-12H,13H2/b10-5?,12-11+.
What are the key properties of 4-(4-bromophenyl)-1-[(E)-2-(4-bromophenyl)ethenyl]sulfonylbut-3-en-2-one?
4-(4-bromophenyl)-1-[(E)-2-(4-bromophenyl)ethenyl]sulfonylbut-3-en-2-one has a molecular weight of 470.18 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-1-[(E)-2-(4-bromophenyl)ethenyl]sulfonylbut-3-en-2-one is sourced from PubChem (CID 173174217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).