(Z)-4-(benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenylbut-2-en-1-one

C46H40O8S2 — CID 139037279

IUPAC(Z)-4-(benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenylbut-2-en-1-one
SMILESCOc1ccc(/C(=C/C(=O)c2ccccc2)CS(=O)(=O)c2ccccc2)cc1.COc1ccc(/C(=C/C(=O)c2ccccc2)CS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/2C23H20O4S/c2*1-27-21-14-12-18(13-15-21)20(16-23(24)19-8-4-2-5-9-19)17-28(25,26)22-10-6-3-7-11-22/h2*2-16H,17H2,1H3/b2*20-16+
InChIKeyQYSBYDXIAPPBQC-JAVQJWCNSA-N
MW784.95 g/mol
LogP8.87
Rot. Bonds14

About (Z)-4-(benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenylbut-2-en-1-one

(Z)-4-(benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenylbut-2-en-1-one (PubChem CID 139037279) has the molecular formula C46H40O8S2 and a molecular weight of 784.95 g/mol. Its IUPAC name is (Z)-4-(benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenylbut-2-en-1-one.

Molecular Properties

Compound Name(Z)-4-(benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenylbut-2-en-1-one
PubChem CID139037279
Molecular FormulaC46H40O8S2
Molecular Weight784.95 g/mol
Exact Mass784.22
IUPAC Name(Z)-4-(benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenylbut-2-en-1-one
SMILESCOc1ccc(/C(=C/C(=O)c2ccccc2)CS(=O)(=O)c2ccccc2)cc1.COc1ccc(/C(=C/C(=O)c2ccccc2)CS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/2C23H20O4S/c2*1-27-21-14-12-18(13-15-21)20(16-23(24)19-8-4-2-5-9-19)17-28(25,26)22-10-6-3-7-11-22/h2*2-16H,17H2,1H3/b2*20-16+
InChIKeyQYSBYDXIAPPBQC-JAVQJWCNSA-N
XLogP8.87
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.95
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4'-Methoxy-2-(phenylsulfonyl)acetophenone
CID 4271571
1-(3-Methoxyphenyl)-2-(phenylsulfonyl)ethanone
CID 16750524
Methanone, (4-(4-(methylsulfonyl)phenoxy)phenyl)phenyl-
CID 514878
3-(Benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenyl-1-propanone
CID 3135155
4H-1-Benzothiopyran-4-one, 2,3-dihydro-3-((4-methoxyphenyl)methylene)-, 1,1-dioxide, (Z)-
CID 6449208
3-(4-Methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1-phenyl-1-propanone
CID 2884084
1-(4-Hydroxyphenyl)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonyl]-1-propanone
CID 2888409
1-(4-Methoxyphenyl)-3-[(4-methylphenyl)sulfonyl]-1-propanone
CID 3552700
(E)-3-(4-Methoxyphenyl)-1-(4-(methylsulfonyl)phenyl)-2-phenylprop-2-en-1-one
CID 46934099
(Z)-3-(4-Methoxyphenyl)-1-(4-(methylsulfonyl)phenyl)-2-phenylprop-2-en-1-one
CID 46934100
3-(4-Methoxyphenyl)-1-phenyl-3-phenylsulfanylpropan-1-one
CID 11727777
3-(4-Methoxyphenyl)-1-(4-methoxyphenyl)-3-phenylsulphanylpropan-1-one
CID 53494870

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenylbut-2-en-1-one?
The IUPAC name of (Z)-4-(benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenylbut-2-en-1-one (CID 139037279) is (Z)-4-(benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenylbut-2-en-1-one.
What is the SMILES notation for (Z)-4-(benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenylbut-2-en-1-one?
The canonical SMILES for (Z)-4-(benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenylbut-2-en-1-one is COc1ccc(/C(=C/C(=O)c2ccccc2)CS(=O)(=O)c2ccccc2)cc1.COc1ccc(/C(=C/C(=O)c2ccccc2)CS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (Z)-4-(benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenylbut-2-en-1-one?
The InChIKey is QYSBYDXIAPPBQC-JAVQJWCNSA-N. The full InChI is InChI=1S/2C23H20O4S/c2*1-27-21-14-12-18(13-15-21)20(16-23(24)19-8-4-2-5-9-19)17-28(25,26)22-10-6-3-7-11-22/h2*2-16H,17H2,1H3/b2*20-16+.
What are the key properties of (Z)-4-(benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenylbut-2-en-1-one?
(Z)-4-(benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenylbut-2-en-1-one has a molecular weight of 784.95 g/mol, XLogP of 8.87, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenylbut-2-en-1-one is sourced from PubChem (CID 139037279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).