(4-chloro-2-fluoro-3-methylsulfanylphenyl)boronic acid

C7H7BClFO2S — CID 66954319

IUPAC(4-chloro-2-fluoro-3-methylsulfanylphenyl)boronic acid
SMILESCSc1c(Cl)ccc(B(O)O)c1F
InChIInChI=1S/C7H7BClFO2S/c1-13-7-5(9)3-2-4(6(7)10)8(11)12/h2-3,11-12H,1H3
InChIKeyAXEVOKMRHFCQAR-UHFFFAOYSA-N
MW220.46 g/mol
LogP0.88
Rot. Bonds2

About (4-chloro-2-fluoro-3-methylsulfanylphenyl)boronic acid

(4-chloro-2-fluoro-3-methylsulfanylphenyl)boronic acid (PubChem CID 66954319) has the molecular formula C7H7BClFO2S and a molecular weight of 220.46 g/mol. Its IUPAC name is (4-chloro-2-fluoro-3-methylsulfanylphenyl)boronic acid.

Molecular Properties

Compound Name(4-chloro-2-fluoro-3-methylsulfanylphenyl)boronic acid
PubChem CID66954319
Molecular FormulaC7H7BClFO2S
Molecular Weight220.46 g/mol
Exact Mass219.99
IUPAC Name(4-chloro-2-fluoro-3-methylsulfanylphenyl)boronic acid
SMILESCSc1c(Cl)ccc(B(O)O)c1F
InChIInChI=1S/C7H7BClFO2S/c1-13-7-5(9)3-2-4(6(7)10)8(11)12/h2-3,11-12H,1H3
InChIKeyAXEVOKMRHFCQAR-UHFFFAOYSA-N
XLogP0.88
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.46
LogP ≤ 50.88
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 (4-chloro-2-fluoro-3-methylsulfanylphenyl)boronic acid?
The IUPAC name of (4-chloro-2-fluoro-3-methylsulfanylphenyl)boronic acid (CID 66954319) is (4-chloro-2-fluoro-3-methylsulfanylphenyl)boronic acid.
What is the SMILES notation for (4-chloro-2-fluoro-3-methylsulfanylphenyl)boronic acid?
The canonical SMILES for (4-chloro-2-fluoro-3-methylsulfanylphenyl)boronic acid is CSc1c(Cl)ccc(B(O)O)c1F.
What is the InChIKey of (4-chloro-2-fluoro-3-methylsulfanylphenyl)boronic acid?
The InChIKey is AXEVOKMRHFCQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BClFO2S/c1-13-7-5(9)3-2-4(6(7)10)8(11)12/h2-3,11-12H,1H3.
What are the key properties of (4-chloro-2-fluoro-3-methylsulfanylphenyl)boronic acid?
(4-chloro-2-fluoro-3-methylsulfanylphenyl)boronic acid has a molecular weight of 220.46 g/mol, XLogP of 0.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-fluoro-3-methylsulfanylphenyl)boronic acid is sourced from PubChem (CID 66954319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).