[(Z)-3-(4-bromophenyl)-3-chloro-2-(4-methylphenyl)sulfinylprop-2-enyl] acetate

C18H16BrClO3S — CID 132916111

IUPAC[(Z)-3-(4-bromophenyl)-3-chloro-2-(4-methylphenyl)sulfinylprop-2-enyl] acetate
SMILESCC(=O)OC/C(=C(/Cl)c1ccc(Br)cc1)S(=O)c1ccc(C)cc1
InChIInChI=1S/C18H16BrClO3S/c1-12-3-9-16(10-4-12)24(22)17(11-23-13(2)21)18(20)14-5-7-15(19)8-6-14/h3-10H,11H2,1-2H3/b18-17-
InChIKeyBOKWUVHYGNRRMW-ZCXUNETKSA-N
MW427.75 g/mol
LogP5.04
Rot. Bonds5

About [(Z)-3-(4-bromophenyl)-3-chloro-2-(4-methylphenyl)sulfinylprop-2-enyl] acetate

[(Z)-3-(4-bromophenyl)-3-chloro-2-(4-methylphenyl)sulfinylprop-2-enyl] acetate (PubChem CID 132916111) has the molecular formula C18H16BrClO3S and a molecular weight of 427.75 g/mol. Its IUPAC name is [(Z)-3-(4-bromophenyl)-3-chloro-2-(4-methylphenyl)sulfinylprop-2-enyl] acetate.

Molecular Properties

Compound Name[(Z)-3-(4-bromophenyl)-3-chloro-2-(4-methylphenyl)sulfinylprop-2-enyl] acetate
PubChem CID132916111
Molecular FormulaC18H16BrClO3S
Molecular Weight427.75 g/mol
Exact Mass425.97
IUPAC Name[(Z)-3-(4-bromophenyl)-3-chloro-2-(4-methylphenyl)sulfinylprop-2-enyl] acetate
SMILESCC(=O)OC/C(=C(/Cl)c1ccc(Br)cc1)S(=O)c1ccc(C)cc1
InChIInChI=1S/C18H16BrClO3S/c1-12-3-9-16(10-4-12)24(22)17(11-23-13(2)21)18(20)14-5-7-15(19)8-6-14/h3-10H,11H2,1-2H3/b18-17-
InChIKeyBOKWUVHYGNRRMW-ZCXUNETKSA-N
XLogP5.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.75
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(4-bromophenyl)-3-chloro-2-(4-methylphenyl)sulfinylprop-2-enyl] acetate?
The IUPAC name of [(Z)-3-(4-bromophenyl)-3-chloro-2-(4-methylphenyl)sulfinylprop-2-enyl] acetate (CID 132916111) is [(Z)-3-(4-bromophenyl)-3-chloro-2-(4-methylphenyl)sulfinylprop-2-enyl] acetate.
What is the SMILES notation for [(Z)-3-(4-bromophenyl)-3-chloro-2-(4-methylphenyl)sulfinylprop-2-enyl] acetate?
The canonical SMILES for [(Z)-3-(4-bromophenyl)-3-chloro-2-(4-methylphenyl)sulfinylprop-2-enyl] acetate is CC(=O)OC/C(=C(/Cl)c1ccc(Br)cc1)S(=O)c1ccc(C)cc1.
What is the InChIKey of [(Z)-3-(4-bromophenyl)-3-chloro-2-(4-methylphenyl)sulfinylprop-2-enyl] acetate?
The InChIKey is BOKWUVHYGNRRMW-ZCXUNETKSA-N. The full InChI is InChI=1S/C18H16BrClO3S/c1-12-3-9-16(10-4-12)24(22)17(11-23-13(2)21)18(20)14-5-7-15(19)8-6-14/h3-10H,11H2,1-2H3/b18-17-.
What are the key properties of [(Z)-3-(4-bromophenyl)-3-chloro-2-(4-methylphenyl)sulfinylprop-2-enyl] acetate?
[(Z)-3-(4-bromophenyl)-3-chloro-2-(4-methylphenyl)sulfinylprop-2-enyl] acetate has a molecular weight of 427.75 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-(4-bromophenyl)-3-chloro-2-(4-methylphenyl)sulfinylprop-2-enyl] acetate is sourced from PubChem (CID 132916111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).