(3-chloro-4-fluoro-5-methylsulfanylphenyl)boronic acid

C7H7BClFO2S — CID 164892851

IUPAC(3-chloro-4-fluoro-5-methylsulfanylphenyl)boronic acid
SMILESCSc1cc(B(O)O)cc(Cl)c1F
InChIInChI=1S/C7H7BClFO2S/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,11-12H,1H3
InChIKeyLFEVBAVMFWOWIB-UHFFFAOYSA-N
MW220.46 g/mol
LogP0.88
Rot. Bonds2

About (3-chloro-4-fluoro-5-methylsulfanylphenyl)boronic acid

(3-chloro-4-fluoro-5-methylsulfanylphenyl)boronic acid (PubChem CID 164892851) has the molecular formula C7H7BClFO2S and a molecular weight of 220.46 g/mol. Its IUPAC name is (3-chloro-4-fluoro-5-methylsulfanylphenyl)boronic acid.

Molecular Properties

Compound Name(3-chloro-4-fluoro-5-methylsulfanylphenyl)boronic acid
PubChem CID164892851
Molecular FormulaC7H7BClFO2S
Molecular Weight220.46 g/mol
Exact Mass219.99
IUPAC Name(3-chloro-4-fluoro-5-methylsulfanylphenyl)boronic acid
SMILESCSc1cc(B(O)O)cc(Cl)c1F
InChIInChI=1S/C7H7BClFO2S/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,11-12H,1H3
InChIKeyLFEVBAVMFWOWIB-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 (3-chloro-4-fluoro-5-methylsulfanylphenyl)boronic acid?
The IUPAC name of (3-chloro-4-fluoro-5-methylsulfanylphenyl)boronic acid (CID 164892851) is (3-chloro-4-fluoro-5-methylsulfanylphenyl)boronic acid.
What is the SMILES notation for (3-chloro-4-fluoro-5-methylsulfanylphenyl)boronic acid?
The canonical SMILES for (3-chloro-4-fluoro-5-methylsulfanylphenyl)boronic acid is CSc1cc(B(O)O)cc(Cl)c1F.
What is the InChIKey of (3-chloro-4-fluoro-5-methylsulfanylphenyl)boronic acid?
The InChIKey is LFEVBAVMFWOWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BClFO2S/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,11-12H,1H3.
What are the key properties of (3-chloro-4-fluoro-5-methylsulfanylphenyl)boronic acid?
(3-chloro-4-fluoro-5-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 (3-chloro-4-fluoro-5-methylsulfanylphenyl)boronic acid is sourced from PubChem (CID 164892851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).