1-(4-bromophenyl)-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropan-1-one

C15H8BrF5OS — CID 4088693

IUPAC1-(4-bromophenyl)-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropan-1-one
SMILESO=C(CCSc1c(F)c(F)c(F)c(F)c1F)c1ccc(Br)cc1
InChIInChI=1S/C15H8BrF5OS/c16-8-3-1-7(2-4-8)9(22)5-6-23-15-13(20)11(18)10(17)12(19)14(15)21/h1-4H,5-6H2
InChIKeyAFUXKHLHWMXAQT-UHFFFAOYSA-N
MW411.19 g/mol
LogP5.51
Rot. Bonds5

About 1-(4-bromophenyl)-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropan-1-one

1-(4-bromophenyl)-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropan-1-one (PubChem CID 4088693) has the molecular formula C15H8BrF5OS and a molecular weight of 411.19 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropan-1-one
PubChem CID4088693
Molecular FormulaC15H8BrF5OS
Molecular Weight411.19 g/mol
Exact Mass409.94
IUPAC Name1-(4-bromophenyl)-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropan-1-one
SMILESO=C(CCSc1c(F)c(F)c(F)c(F)c1F)c1ccc(Br)cc1
InChIInChI=1S/C15H8BrF5OS/c16-8-3-1-7(2-4-8)9(22)5-6-23-15-13(20)11(18)10(17)12(19)14(15)21/h1-4H,5-6H2
InChIKeyAFUXKHLHWMXAQT-UHFFFAOYSA-N
XLogP5.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.19
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropan-1-one?
The IUPAC name of 1-(4-bromophenyl)-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropan-1-one (CID 4088693) is 1-(4-bromophenyl)-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropan-1-one is O=C(CCSc1c(F)c(F)c(F)c(F)c1F)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropan-1-one?
The InChIKey is AFUXKHLHWMXAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrF5OS/c16-8-3-1-7(2-4-8)9(22)5-6-23-15-13(20)11(18)10(17)12(19)14(15)21/h1-4H,5-6H2.
What are the key properties of 1-(4-bromophenyl)-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropan-1-one?
1-(4-bromophenyl)-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropan-1-one has a molecular weight of 411.19 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropan-1-one is sourced from PubChem (CID 4088693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).