(E)-4-(4-iodophenyl)-1-[2-(4-iodophenyl)ethenylsulfonyl]but-3-en-2-one

C18H14I2O3S — CID 173037329

IUPAC(E)-4-(4-iodophenyl)-1-[2-(4-iodophenyl)ethenylsulfonyl]but-3-en-2-one
SMILESO=C(/C=C/c1ccc(I)cc1)CS(=O)(=O)C=Cc1ccc(I)cc1
InChIInChI=1S/C18H14I2O3S/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?
InChIKeyHVEAMMRIOKLPNB-MBDWYYTESA-N
MW564.18 g/mol
LogP4.56
Rot. Bonds6

About (E)-4-(4-iodophenyl)-1-[2-(4-iodophenyl)ethenylsulfonyl]but-3-en-2-one

(E)-4-(4-iodophenyl)-1-[2-(4-iodophenyl)ethenylsulfonyl]but-3-en-2-one (PubChem CID 173037329) has the molecular formula C18H14I2O3S and a molecular weight of 564.18 g/mol. Its IUPAC name is (E)-4-(4-iodophenyl)-1-[2-(4-iodophenyl)ethenylsulfonyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(4-iodophenyl)-1-[2-(4-iodophenyl)ethenylsulfonyl]but-3-en-2-one
PubChem CID173037329
Molecular FormulaC18H14I2O3S
Molecular Weight564.18 g/mol
Exact Mass563.88
IUPAC Name(E)-4-(4-iodophenyl)-1-[2-(4-iodophenyl)ethenylsulfonyl]but-3-en-2-one
SMILESO=C(/C=C/c1ccc(I)cc1)CS(=O)(=O)C=Cc1ccc(I)cc1
InChIInChI=1S/C18H14I2O3S/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?
InChIKeyHVEAMMRIOKLPNB-MBDWYYTESA-N
XLogP4.56
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.18
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-bromophenyl)-1-[(E)-2-(4-bromophenyl)ethenyl]sulfonylbut-3-en-2-one
CID 173174217
1-iodo-4-[(E)-2-[[(E)-2-(4-iodophenyl)ethenyl]sulfonylmethylsulfonyl]ethenyl]benzene
CID 86619224
(E)-4-thiophen-3-yl-1-[(Z)-2-thiophen-3-ylethenyl]sulfonylbut-3-en-2-one
CID 87228218
(Z)-4-(3-amino-4-methoxyphenyl)-1-[2-(3-amino-4-methoxyphenyl)ethenylsulfonyl]but-3-en-2-one
CID 173037235
1-iodo-4-[2-[2-(4-iodophenyl)ethenylsulfonyl]ethenyl]benzene
CID 139796527
(E)-4-(3,4,5-trimethoxyphenyl)-1-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one
CID 11511540
4-[(E)-2-[(4-iodophenyl)methylsulfonyl]ethenyl]benzoic acid
CID 11258895
1,4-bis(2-ethylsulfonylethenyl)benzene
CID 57028343
(E)-3-(4-iodophenyl)-N-methylprop-2-enamide
CID 147337787
(E)-2-oxo-4-phenyl-N-[(E)-2-phenylethenyl]but-3-ene-1-sulfonamide
CID 69484131
propyl 3-(4-iodophenyl)prop-2-enoate
CID 140807754
(E)-3-[4-(4-iodophenoxy)phenyl]prop-2-enoic acid
CID 43327337

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-iodophenyl)-1-[2-(4-iodophenyl)ethenylsulfonyl]but-3-en-2-one?
The IUPAC name of (E)-4-(4-iodophenyl)-1-[2-(4-iodophenyl)ethenylsulfonyl]but-3-en-2-one (CID 173037329) is (E)-4-(4-iodophenyl)-1-[2-(4-iodophenyl)ethenylsulfonyl]but-3-en-2-one.
What is the SMILES notation for (E)-4-(4-iodophenyl)-1-[2-(4-iodophenyl)ethenylsulfonyl]but-3-en-2-one?
The canonical SMILES for (E)-4-(4-iodophenyl)-1-[2-(4-iodophenyl)ethenylsulfonyl]but-3-en-2-one is O=C(/C=C/c1ccc(I)cc1)CS(=O)(=O)C=Cc1ccc(I)cc1.
What is the InChIKey of (E)-4-(4-iodophenyl)-1-[2-(4-iodophenyl)ethenylsulfonyl]but-3-en-2-one?
The InChIKey is HVEAMMRIOKLPNB-MBDWYYTESA-N. The full InChI is InChI=1S/C18H14I2O3S/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 (E)-4-(4-iodophenyl)-1-[2-(4-iodophenyl)ethenylsulfonyl]but-3-en-2-one?
(E)-4-(4-iodophenyl)-1-[2-(4-iodophenyl)ethenylsulfonyl]but-3-en-2-one has a molecular weight of 564.18 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-iodophenyl)-1-[2-(4-iodophenyl)ethenylsulfonyl]but-3-en-2-one is sourced from PubChem (CID 173037329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).