[3-fluoro-4-[(4-propan-2-ylphenyl)sulfanylmethyl]phenyl]boronic acid

C16H18BFO2S — CID 63456620

IUPAC[3-fluoro-4-[(4-propan-2-ylphenyl)sulfanylmethyl]phenyl]boronic acid
SMILESCC(C)c1ccc(SCc2ccc(B(O)O)cc2F)cc1
InChIInChI=1S/C16H18BFO2S/c1-11(2)12-4-7-15(8-5-12)21-10-13-3-6-14(17(19)20)9-16(13)18/h3-9,11,19-20H,10H2,1-2H3
InChIKeyVWECZTRHRFOJPK-UHFFFAOYSA-N
MW304.19 g/mol
LogP2.92
Rot. Bonds5

About [3-fluoro-4-[(4-propan-2-ylphenyl)sulfanylmethyl]phenyl]boronic acid

[3-fluoro-4-[(4-propan-2-ylphenyl)sulfanylmethyl]phenyl]boronic acid (PubChem CID 63456620) has the molecular formula C16H18BFO2S and a molecular weight of 304.19 g/mol. Its IUPAC name is [3-fluoro-4-[(4-propan-2-ylphenyl)sulfanylmethyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-fluoro-4-[(4-propan-2-ylphenyl)sulfanylmethyl]phenyl]boronic acid
PubChem CID63456620
Molecular FormulaC16H18BFO2S
Molecular Weight304.19 g/mol
Exact Mass304.11
IUPAC Name[3-fluoro-4-[(4-propan-2-ylphenyl)sulfanylmethyl]phenyl]boronic acid
SMILESCC(C)c1ccc(SCc2ccc(B(O)O)cc2F)cc1
InChIInChI=1S/C16H18BFO2S/c1-11(2)12-4-7-15(8-5-12)21-10-13-3-6-14(17(19)20)9-16(13)18/h3-9,11,19-20H,10H2,1-2H3
InChIKeyVWECZTRHRFOJPK-UHFFFAOYSA-N
XLogP2.92
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.19
LogP ≤ 52.92
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 [3-fluoro-4-[(4-propan-2-ylphenyl)sulfanylmethyl]phenyl]boronic acid?
The IUPAC name of [3-fluoro-4-[(4-propan-2-ylphenyl)sulfanylmethyl]phenyl]boronic acid (CID 63456620) is [3-fluoro-4-[(4-propan-2-ylphenyl)sulfanylmethyl]phenyl]boronic acid.
What is the SMILES notation for [3-fluoro-4-[(4-propan-2-ylphenyl)sulfanylmethyl]phenyl]boronic acid?
The canonical SMILES for [3-fluoro-4-[(4-propan-2-ylphenyl)sulfanylmethyl]phenyl]boronic acid is CC(C)c1ccc(SCc2ccc(B(O)O)cc2F)cc1.
What is the InChIKey of [3-fluoro-4-[(4-propan-2-ylphenyl)sulfanylmethyl]phenyl]boronic acid?
The InChIKey is VWECZTRHRFOJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BFO2S/c1-11(2)12-4-7-15(8-5-12)21-10-13-3-6-14(17(19)20)9-16(13)18/h3-9,11,19-20H,10H2,1-2H3.
What are the key properties of [3-fluoro-4-[(4-propan-2-ylphenyl)sulfanylmethyl]phenyl]boronic acid?
[3-fluoro-4-[(4-propan-2-ylphenyl)sulfanylmethyl]phenyl]boronic acid has a molecular weight of 304.19 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[(4-propan-2-ylphenyl)sulfanylmethyl]phenyl]boronic acid is sourced from PubChem (CID 63456620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).