(2-fluoro-3-methoxy-5-methylsulfanylphenyl)boronic acid

C8H10BFO3S — CID 163353758

IUPAC(2-fluoro-3-methoxy-5-methylsulfanylphenyl)boronic acid
SMILESCOc1cc(SC)cc(B(O)O)c1F
InChIInChI=1S/C8H10BFO3S/c1-13-7-4-5(14-2)3-6(8(7)10)9(11)12/h3-4,11-12H,1-2H3
InChIKeyQUPLZOISAYBOFD-UHFFFAOYSA-N
MW216.04 g/mol
LogP0.24
Rot. Bonds3

About (2-fluoro-3-methoxy-5-methylsulfanylphenyl)boronic acid

(2-fluoro-3-methoxy-5-methylsulfanylphenyl)boronic acid (PubChem CID 163353758) has the molecular formula C8H10BFO3S and a molecular weight of 216.04 g/mol. Its IUPAC name is (2-fluoro-3-methoxy-5-methylsulfanylphenyl)boronic acid.

Molecular Properties

Compound Name(2-fluoro-3-methoxy-5-methylsulfanylphenyl)boronic acid
PubChem CID163353758
Molecular FormulaC8H10BFO3S
Molecular Weight216.04 g/mol
Exact Mass216.04
IUPAC Name(2-fluoro-3-methoxy-5-methylsulfanylphenyl)boronic acid
SMILESCOc1cc(SC)cc(B(O)O)c1F
InChIInChI=1S/C8H10BFO3S/c1-13-7-4-5(14-2)3-6(8(7)10)9(11)12/h3-4,11-12H,1-2H3
InChIKeyQUPLZOISAYBOFD-UHFFFAOYSA-N
XLogP0.24
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.04
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-fluoro-3-methoxy-5-methylsulfanylphenyl)boronic acid?
The IUPAC name of (2-fluoro-3-methoxy-5-methylsulfanylphenyl)boronic acid (CID 163353758) is (2-fluoro-3-methoxy-5-methylsulfanylphenyl)boronic acid.
What is the SMILES notation for (2-fluoro-3-methoxy-5-methylsulfanylphenyl)boronic acid?
The canonical SMILES for (2-fluoro-3-methoxy-5-methylsulfanylphenyl)boronic acid is COc1cc(SC)cc(B(O)O)c1F.
What is the InChIKey of (2-fluoro-3-methoxy-5-methylsulfanylphenyl)boronic acid?
The InChIKey is QUPLZOISAYBOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BFO3S/c1-13-7-4-5(14-2)3-6(8(7)10)9(11)12/h3-4,11-12H,1-2H3.
What are the key properties of (2-fluoro-3-methoxy-5-methylsulfanylphenyl)boronic acid?
(2-fluoro-3-methoxy-5-methylsulfanylphenyl)boronic acid has a molecular weight of 216.04 g/mol, XLogP of 0.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-3-methoxy-5-methylsulfanylphenyl)boronic acid is sourced from PubChem (CID 163353758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).