[4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]phenyl]boronic acid

C13H8BF5O2S — CID 141447881

IUPAC[4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]phenyl]boronic acid
SMILESOB(O)c1ccc(SCc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C13H8BF5O2S/c15-9-8(10(16)12(18)13(19)11(9)17)5-22-7-3-1-6(2-4-7)14(20)21/h1-4,20-21H,5H2
InChIKeyQQWHXDMVFYIXCH-UHFFFAOYSA-N
MW334.07 g/mol
LogP2.35
Rot. Bonds4

About [4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]phenyl]boronic acid

[4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]phenyl]boronic acid (PubChem CID 141447881) has the molecular formula C13H8BF5O2S and a molecular weight of 334.07 g/mol. Its IUPAC name is [4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]phenyl]boronic acid
PubChem CID141447881
Molecular FormulaC13H8BF5O2S
Molecular Weight334.07 g/mol
Exact Mass334.03
IUPAC Name[4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]phenyl]boronic acid
SMILESOB(O)c1ccc(SCc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C13H8BF5O2S/c15-9-8(10(16)12(18)13(19)11(9)17)5-22-7-3-1-6(2-4-7)14(20)21/h1-4,20-21H,5H2
InChIKeyQQWHXDMVFYIXCH-UHFFFAOYSA-N
XLogP2.35
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.07
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]phenyl]boronic acid?
The IUPAC name of [4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]phenyl]boronic acid (CID 141447881) is [4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]phenyl]boronic acid.
What is the SMILES notation for [4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]phenyl]boronic acid?
The canonical SMILES for [4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]phenyl]boronic acid is OB(O)c1ccc(SCc2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of [4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]phenyl]boronic acid?
The InChIKey is QQWHXDMVFYIXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BF5O2S/c15-9-8(10(16)12(18)13(19)11(9)17)5-22-7-3-1-6(2-4-7)14(20)21/h1-4,20-21H,5H2.
What are the key properties of [4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]phenyl]boronic acid?
[4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]phenyl]boronic acid has a molecular weight of 334.07 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]phenyl]boronic acid is sourced from PubChem (CID 141447881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).