[2-[(4-fluorophenyl)sulfanylmethyl]phenyl]boronic acid

C13H12BFO2S — CID 54968934

IUPAC[2-[(4-fluorophenyl)sulfanylmethyl]phenyl]boronic acid
SMILESOB(O)c1ccccc1CSc1ccc(F)cc1
InChIInChI=1S/C13H12BFO2S/c15-11-5-7-12(8-6-11)18-9-10-3-1-2-4-13(10)14(16)17/h1-8,16-17H,9H2
InChIKeyJRKDIURLBBCNHF-UHFFFAOYSA-N
MW262.11 g/mol
LogP1.80
Rot. Bonds4

About [2-[(4-fluorophenyl)sulfanylmethyl]phenyl]boronic acid

[2-[(4-fluorophenyl)sulfanylmethyl]phenyl]boronic acid (PubChem CID 54968934) has the molecular formula C13H12BFO2S and a molecular weight of 262.11 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)sulfanylmethyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)sulfanylmethyl]phenyl]boronic acid
PubChem CID54968934
Molecular FormulaC13H12BFO2S
Molecular Weight262.11 g/mol
Exact Mass262.06
IUPAC Name[2-[(4-fluorophenyl)sulfanylmethyl]phenyl]boronic acid
SMILESOB(O)c1ccccc1CSc1ccc(F)cc1
InChIInChI=1S/C13H12BFO2S/c15-11-5-7-12(8-6-11)18-9-10-3-1-2-4-13(10)14(16)17/h1-8,16-17H,9H2
InChIKeyJRKDIURLBBCNHF-UHFFFAOYSA-N
XLogP1.80
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.11
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)sulfanylmethyl]phenyl]boronic acid?
The IUPAC name of [2-[(4-fluorophenyl)sulfanylmethyl]phenyl]boronic acid (CID 54968934) is [2-[(4-fluorophenyl)sulfanylmethyl]phenyl]boronic acid.
What is the SMILES notation for [2-[(4-fluorophenyl)sulfanylmethyl]phenyl]boronic acid?
The canonical SMILES for [2-[(4-fluorophenyl)sulfanylmethyl]phenyl]boronic acid is OB(O)c1ccccc1CSc1ccc(F)cc1.
What is the InChIKey of [2-[(4-fluorophenyl)sulfanylmethyl]phenyl]boronic acid?
The InChIKey is JRKDIURLBBCNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BFO2S/c15-11-5-7-12(8-6-11)18-9-10-3-1-2-4-13(10)14(16)17/h1-8,16-17H,9H2.
What are the key properties of [2-[(4-fluorophenyl)sulfanylmethyl]phenyl]boronic acid?
[2-[(4-fluorophenyl)sulfanylmethyl]phenyl]boronic acid has a molecular weight of 262.11 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)sulfanylmethyl]phenyl]boronic acid is sourced from PubChem (CID 54968934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).