(5-fluoro-2-methylsulfanylphenoxy)boronic acid

C7H8BFO3S — CID 142789183

IUPAC(5-fluoro-2-methylsulfanylphenoxy)boronic acid
SMILESCSc1ccc(F)cc1OB(O)O
InChIInChI=1S/C7H8BFO3S/c1-13-7-3-2-5(9)4-6(7)12-8(10)11/h2-4,10-11H,1H3
InChIKeyYRMFTZCYVRPGRE-UHFFFAOYSA-N
MW202.01 g/mol
LogP0.90
Rot. Bonds3

About (5-fluoro-2-methylsulfanylphenoxy)boronic acid

(5-fluoro-2-methylsulfanylphenoxy)boronic acid (PubChem CID 142789183) has the molecular formula C7H8BFO3S and a molecular weight of 202.01 g/mol. Its IUPAC name is (5-fluoro-2-methylsulfanylphenoxy)boronic acid.

Molecular Properties

Compound Name(5-fluoro-2-methylsulfanylphenoxy)boronic acid
PubChem CID142789183
Molecular FormulaC7H8BFO3S
Molecular Weight202.01 g/mol
Exact Mass202.03
IUPAC Name(5-fluoro-2-methylsulfanylphenoxy)boronic acid
SMILESCSc1ccc(F)cc1OB(O)O
InChIInChI=1S/C7H8BFO3S/c1-13-7-3-2-5(9)4-6(7)12-8(10)11/h2-4,10-11H,1H3
InChIKeyYRMFTZCYVRPGRE-UHFFFAOYSA-N
XLogP0.90
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.01
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5-fluoro-2-methylphenoxy)boronic acid
CID 142726725
(2-amino-5-fluorophenoxy)boronic acid
CID 142800926
(4-fluoro-2-methylphenoxy)boronic acid
CID 14579594
(4-fluoro-2-methylsulfanylphenyl)boronic acid
CID 53216523
(4-fluoro-2-methoxycarbonylphenoxy)boronic acid
CID 142792846
[2-(aminomethyl)-4-fluorophenoxy]boronic acid
CID 151062156
4-fluoro-2-methyl-1-methylsulfanylbenzene
CID 53414601
4-fluoro-2-methylsulfanylphenol
CID 13199340
(2-fluorophenoxy)boronic acid
CID 22237831
(1S)-1-(5-fluoro-2-methylsulfanylphenyl)ethanol
CID 78951625
[2-(difluoromethoxy)-5-fluorophenyl]boronic acid
CID 43145368
(4-fluoro-2,6-dimethylphenoxy)boronic acid
CID 165388238

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-methylsulfanylphenoxy)boronic acid?
The IUPAC name of (5-fluoro-2-methylsulfanylphenoxy)boronic acid (CID 142789183) is (5-fluoro-2-methylsulfanylphenoxy)boronic acid.
What is the SMILES notation for (5-fluoro-2-methylsulfanylphenoxy)boronic acid?
The canonical SMILES for (5-fluoro-2-methylsulfanylphenoxy)boronic acid is CSc1ccc(F)cc1OB(O)O.
What is the InChIKey of (5-fluoro-2-methylsulfanylphenoxy)boronic acid?
The InChIKey is YRMFTZCYVRPGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BFO3S/c1-13-7-3-2-5(9)4-6(7)12-8(10)11/h2-4,10-11H,1H3.
What are the key properties of (5-fluoro-2-methylsulfanylphenoxy)boronic acid?
(5-fluoro-2-methylsulfanylphenoxy)boronic acid has a molecular weight of 202.01 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-methylsulfanylphenoxy)boronic acid is sourced from PubChem (CID 142789183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).