[2-(4-bromophenyl)-2-oxoethyl] 2-phenylsulfanylbenzoate

C21H15BrO3S — CID 2728557

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 2-phenylsulfanylbenzoate
SMILESO=C(COC(=O)c1ccccc1Sc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C21H15BrO3S/c22-16-12-10-15(11-13-16)19(23)14-25-21(24)18-8-4-5-9-20(18)26-17-6-2-1-3-7-17/h1-13H,14H2
InChIKeyXDDFUGDCXSYINV-UHFFFAOYSA-N
MW427.32 g/mol
LogP5.64
Rot. Bonds6

About [2-(4-bromophenyl)-2-oxoethyl] 2-phenylsulfanylbenzoate

[2-(4-bromophenyl)-2-oxoethyl] 2-phenylsulfanylbenzoate (PubChem CID 2728557) has the molecular formula C21H15BrO3S and a molecular weight of 427.32 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 2-phenylsulfanylbenzoate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 2-phenylsulfanylbenzoate
PubChem CID2728557
Molecular FormulaC21H15BrO3S
Molecular Weight427.32 g/mol
Exact Mass425.99
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 2-phenylsulfanylbenzoate
SMILESO=C(COC(=O)c1ccccc1Sc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C21H15BrO3S/c22-16-12-10-15(11-13-16)19(23)14-25-21(24)18-8-4-5-9-20(18)26-17-6-2-1-3-7-17/h1-13H,14H2
InChIKeyXDDFUGDCXSYINV-UHFFFAOYSA-N
XLogP5.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.32
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-phenylsulfanylbenzoate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-phenylsulfanylbenzoate (CID 2728557) is [2-(4-bromophenyl)-2-oxoethyl] 2-phenylsulfanylbenzoate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 2-phenylsulfanylbenzoate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 2-phenylsulfanylbenzoate is O=C(COC(=O)c1ccccc1Sc1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 2-phenylsulfanylbenzoate?
The InChIKey is XDDFUGDCXSYINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrO3S/c22-16-12-10-15(11-13-16)19(23)14-25-21(24)18-8-4-5-9-20(18)26-17-6-2-1-3-7-17/h1-13H,14H2.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 2-phenylsulfanylbenzoate?
[2-(4-bromophenyl)-2-oxoethyl] 2-phenylsulfanylbenzoate has a molecular weight of 427.32 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 2-phenylsulfanylbenzoate is sourced from PubChem (CID 2728557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).