[(E)-3-(4-bromophenyl)-3-chloro-2-(4-chlorophenyl)sulfinylprop-2-enyl] acetate

C17H13BrCl2O3S — CID 138972542

IUPAC[(E)-3-(4-bromophenyl)-3-chloro-2-(4-chlorophenyl)sulfinylprop-2-enyl] acetate
SMILESCC(=O)OC/C(=C(\Cl)c1ccc(Br)cc1)S(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H13BrCl2O3S/c1-11(21)23-10-16(17(20)12-2-4-13(18)5-3-12)24(22)15-8-6-14(19)7-9-15/h2-9H,10H2,1H3/b17-16+
InChIKeyFHJBPXVMKDSUIM-WUKNDPDISA-N
MW448.17 g/mol
LogP5.38
Rot. Bonds5

About [(E)-3-(4-bromophenyl)-3-chloro-2-(4-chlorophenyl)sulfinylprop-2-enyl] acetate

[(E)-3-(4-bromophenyl)-3-chloro-2-(4-chlorophenyl)sulfinylprop-2-enyl] acetate (PubChem CID 138972542) has the molecular formula C17H13BrCl2O3S and a molecular weight of 448.17 g/mol. Its IUPAC name is [(E)-3-(4-bromophenyl)-3-chloro-2-(4-chlorophenyl)sulfinylprop-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-3-(4-bromophenyl)-3-chloro-2-(4-chlorophenyl)sulfinylprop-2-enyl] acetate
PubChem CID138972542
Molecular FormulaC17H13BrCl2O3S
Molecular Weight448.17 g/mol
Exact Mass445.91
IUPAC Name[(E)-3-(4-bromophenyl)-3-chloro-2-(4-chlorophenyl)sulfinylprop-2-enyl] acetate
SMILESCC(=O)OC/C(=C(\Cl)c1ccc(Br)cc1)S(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H13BrCl2O3S/c1-11(21)23-10-16(17(20)12-2-4-13(18)5-3-12)24(22)15-8-6-14(19)7-9-15/h2-9H,10H2,1H3/b17-16+
InChIKeyFHJBPXVMKDSUIM-WUKNDPDISA-N
XLogP5.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.17
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(E)-3-(4-bromophenyl)-3-chloro-2-(4-fluorophenyl)sulfanylprop-2-enyl] acetate
CID 138965351
[(E)-3-(4-bromophenyl)-3-chloro-2-(4-fluorophenyl)sulfinylprop-2-enyl] acetate
CID 138972543
ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(2-chlorophenyl)prop-2-enoate
CID 134846332
[(E)-3-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-chloroprop-2-enyl] acetate
CID 138965350
[(E)-3-(4-bromophenyl)-3-chloro-2-(4-chlorophenyl)sulfanylprop-2-enyl] acetate
CID 138965612
[(E)-3-(4-bromophenyl)-3-chloro-2-(4-methylphenyl)sulfanylprop-2-enyl] acetate
CID 138969948
[(E)-3-(4-bromophenyl)-2-(4-bromophenyl)sulfinyl-3-chloroprop-2-enyl] acetate
CID 138972541
[(E)-3-(4-bromophenyl)-3-chloro-2-(4-methylphenyl)sulfinylprop-2-enyl] acetate
CID 138974011
[(E)-3-(3-bromophenyl)-3-chloro-2-[(2-chlorophenyl)methylsulfanyl]prop-2-enyl] acetate
CID 154712181
[(Z)-3-(4-bromophenyl)-3-chloro-2-(4-fluorophenyl)sulfanylprop-2-enyl] acetate
CID 132916101
[(Z)-3-(4-bromophenyl)-3-chloro-2-(4-fluorophenyl)sulfinylprop-2-enyl] acetate
CID 132916110
[1-(4-Bromophenyl)-2-(4-chlorophenyl)sulfonylethyl] acetate
CID 58482086

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(4-bromophenyl)-3-chloro-2-(4-chlorophenyl)sulfinylprop-2-enyl] acetate?
The IUPAC name of [(E)-3-(4-bromophenyl)-3-chloro-2-(4-chlorophenyl)sulfinylprop-2-enyl] acetate (CID 138972542) is [(E)-3-(4-bromophenyl)-3-chloro-2-(4-chlorophenyl)sulfinylprop-2-enyl] acetate.
What is the SMILES notation for [(E)-3-(4-bromophenyl)-3-chloro-2-(4-chlorophenyl)sulfinylprop-2-enyl] acetate?
The canonical SMILES for [(E)-3-(4-bromophenyl)-3-chloro-2-(4-chlorophenyl)sulfinylprop-2-enyl] acetate is CC(=O)OC/C(=C(\Cl)c1ccc(Br)cc1)S(=O)c1ccc(Cl)cc1.
What is the InChIKey of [(E)-3-(4-bromophenyl)-3-chloro-2-(4-chlorophenyl)sulfinylprop-2-enyl] acetate?
The InChIKey is FHJBPXVMKDSUIM-WUKNDPDISA-N. The full InChI is InChI=1S/C17H13BrCl2O3S/c1-11(21)23-10-16(17(20)12-2-4-13(18)5-3-12)24(22)15-8-6-14(19)7-9-15/h2-9H,10H2,1H3/b17-16+.
What are the key properties of [(E)-3-(4-bromophenyl)-3-chloro-2-(4-chlorophenyl)sulfinylprop-2-enyl] acetate?
[(E)-3-(4-bromophenyl)-3-chloro-2-(4-chlorophenyl)sulfinylprop-2-enyl] acetate has a molecular weight of 448.17 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(4-bromophenyl)-3-chloro-2-(4-chlorophenyl)sulfinylprop-2-enyl] acetate is sourced from PubChem (CID 138972542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).