[3-fluoro-5-[(4-methoxyphenyl)sulfanylmethyl]phenyl]boronic acid

C14H14BFO3S — CID 79707035

IUPAC[3-fluoro-5-[(4-methoxyphenyl)sulfanylmethyl]phenyl]boronic acid
SMILESCOc1ccc(SCc2cc(F)cc(B(O)O)c2)cc1
InChIInChI=1S/C14H14BFO3S/c1-19-13-2-4-14(5-3-13)20-9-10-6-11(15(17)18)8-12(16)7-10/h2-8,17-18H,9H2,1H3
InChIKeyATSPZCZYUNKXFF-UHFFFAOYSA-N
MW292.14 g/mol
LogP1.81
Rot. Bonds5

About [3-fluoro-5-[(4-methoxyphenyl)sulfanylmethyl]phenyl]boronic acid

[3-fluoro-5-[(4-methoxyphenyl)sulfanylmethyl]phenyl]boronic acid (PubChem CID 79707035) has the molecular formula C14H14BFO3S and a molecular weight of 292.14 g/mol. Its IUPAC name is [3-fluoro-5-[(4-methoxyphenyl)sulfanylmethyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-fluoro-5-[(4-methoxyphenyl)sulfanylmethyl]phenyl]boronic acid
PubChem CID79707035
Molecular FormulaC14H14BFO3S
Molecular Weight292.14 g/mol
Exact Mass292.07
IUPAC Name[3-fluoro-5-[(4-methoxyphenyl)sulfanylmethyl]phenyl]boronic acid
SMILESCOc1ccc(SCc2cc(F)cc(B(O)O)c2)cc1
InChIInChI=1S/C14H14BFO3S/c1-19-13-2-4-14(5-3-13)20-9-10-6-11(15(17)18)8-12(16)7-10/h2-8,17-18H,9H2,1H3
InChIKeyATSPZCZYUNKXFF-UHFFFAOYSA-N
XLogP1.81
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.14
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-fluoro-5-[(4-methoxyphenyl)sulfanylmethyl]phenyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(ethylsulfanylmethyl)-5-fluorophenyl]boronic acid
CID 79705650
[3-fluoro-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]boronic acid
CID 155715469
[3-fluoro-5-[(4-propan-2-ylphenoxy)methyl]phenyl]boronic acid
CID 79700726
[3-fluoro-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]boronic acid
CID 79707037
[3-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]boronic acid
CID 104603625
1-(3-fluorophenyl)-2-(4-methoxyphenyl)sulfanylethanone
CID 43226534
[3-[(4-tert-butylphenyl)sulfanylmethyl]phenyl]boronic acid
CID 63456939
[3-fluoro-5-[[3-(methoxymethyl)phenoxy]methyl]phenyl]boronic acid
CID 79700938
1-[4-[(3,5-difluorophenyl)methylsulfanyl]phenyl]ethanamine
CID 105409391
2-bromo-1-methoxy-4-[(4-methoxyphenyl)sulfanylmethyl]benzene
CID 60673191
3-[(4-methoxyphenyl)sulfanylmethyl]benzamide
CID 47172855
1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one
CID 55805360

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-5-[(4-methoxyphenyl)sulfanylmethyl]phenyl]boronic acid?
The IUPAC name of [3-fluoro-5-[(4-methoxyphenyl)sulfanylmethyl]phenyl]boronic acid (CID 79707035) is [3-fluoro-5-[(4-methoxyphenyl)sulfanylmethyl]phenyl]boronic acid.
What is the SMILES notation for [3-fluoro-5-[(4-methoxyphenyl)sulfanylmethyl]phenyl]boronic acid?
The canonical SMILES for [3-fluoro-5-[(4-methoxyphenyl)sulfanylmethyl]phenyl]boronic acid is COc1ccc(SCc2cc(F)cc(B(O)O)c2)cc1.
What is the InChIKey of [3-fluoro-5-[(4-methoxyphenyl)sulfanylmethyl]phenyl]boronic acid?
The InChIKey is ATSPZCZYUNKXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BFO3S/c1-19-13-2-4-14(5-3-13)20-9-10-6-11(15(17)18)8-12(16)7-10/h2-8,17-18H,9H2,1H3.
What are the key properties of [3-fluoro-5-[(4-methoxyphenyl)sulfanylmethyl]phenyl]boronic acid?
[3-fluoro-5-[(4-methoxyphenyl)sulfanylmethyl]phenyl]boronic acid has a molecular weight of 292.14 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-5-[(4-methoxyphenyl)sulfanylmethyl]phenyl]boronic acid is sourced from PubChem (CID 79707035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).