(2,3-difluoro-5-methoxy-4-methylsulfanylphenyl)boronic acid

C8H9BF2O3S — CID 164890866

IUPAC(2,3-difluoro-5-methoxy-4-methylsulfanylphenyl)boronic acid
SMILESCOc1cc(B(O)O)c(F)c(F)c1SC
InChIInChI=1S/C8H9BF2O3S/c1-14-5-3-4(9(12)13)6(10)7(11)8(5)15-2/h3,12-13H,1-2H3
InChIKeyCBWNBPIEGQSRLB-UHFFFAOYSA-N
MW234.03 g/mol
LogP0.38
Rot. Bonds3

About (2,3-difluoro-5-methoxy-4-methylsulfanylphenyl)boronic acid

(2,3-difluoro-5-methoxy-4-methylsulfanylphenyl)boronic acid (PubChem CID 164890866) has the molecular formula C8H9BF2O3S and a molecular weight of 234.03 g/mol. Its IUPAC name is (2,3-difluoro-5-methoxy-4-methylsulfanylphenyl)boronic acid.

Molecular Properties

Compound Name(2,3-difluoro-5-methoxy-4-methylsulfanylphenyl)boronic acid
PubChem CID164890866
Molecular FormulaC8H9BF2O3S
Molecular Weight234.03 g/mol
Exact Mass234.03
IUPAC Name(2,3-difluoro-5-methoxy-4-methylsulfanylphenyl)boronic acid
SMILESCOc1cc(B(O)O)c(F)c(F)c1SC
InChIInChI=1S/C8H9BF2O3S/c1-14-5-3-4(9(12)13)6(10)7(11)8(5)15-2/h3,12-13H,1-2H3
InChIKeyCBWNBPIEGQSRLB-UHFFFAOYSA-N
XLogP0.38
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.03
LogP ≤ 50.38
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

1-bromo-2,3-difluoro-5-methoxy-4-methylsulfanylbenzene
CID 163198255
(2-fluoro-3-methoxy-5-methylsulfanylphenyl)boronic acid
CID 163353758
(5-fluoro-2,4-dimethoxyphenyl)boronic acid
CID 164893901
(2-chloro-4-fluoro-5-methoxyphenyl)boronic acid;ethane
CID 177217890
[2-fluoro-4-(hydroxymethyl)-5-methoxyphenyl]boronic acid
CID 166595196
2-fluoro-1,3-dimethoxy-5-methylsulfanylbenzene
CID 130925961
[2-fluoro-5-methoxy-3-(trifluoromethyl)phenyl]boronic acid
CID 56776556
(3,4-difluoro-5-methoxyphenoxy)boronic acid
CID 142794530
(2-methoxyphenyl)boronic acid;(2,3,4,5,6-pentafluorophenyl)boronic acid
CID 172849713
(3-fluoro-2-methylsulfanyl-4-propoxyphenyl)boronic acid
CID 164896166
2-amino-2-(2-fluoro-4-methoxy-3-methylsulfanylphenyl)ethanol
CID 117334317
[2-fluoro-4-[(2R)-1-hydroxypropan-2-yl]-5-methoxyphenyl]boronic acid
CID 123951308

Frequently Asked Questions

What is the IUPAC name of (2,3-difluoro-5-methoxy-4-methylsulfanylphenyl)boronic acid?
The IUPAC name of (2,3-difluoro-5-methoxy-4-methylsulfanylphenyl)boronic acid (CID 164890866) is (2,3-difluoro-5-methoxy-4-methylsulfanylphenyl)boronic acid.
What is the SMILES notation for (2,3-difluoro-5-methoxy-4-methylsulfanylphenyl)boronic acid?
The canonical SMILES for (2,3-difluoro-5-methoxy-4-methylsulfanylphenyl)boronic acid is COc1cc(B(O)O)c(F)c(F)c1SC.
What is the InChIKey of (2,3-difluoro-5-methoxy-4-methylsulfanylphenyl)boronic acid?
The InChIKey is CBWNBPIEGQSRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BF2O3S/c1-14-5-3-4(9(12)13)6(10)7(11)8(5)15-2/h3,12-13H,1-2H3.
What are the key properties of (2,3-difluoro-5-methoxy-4-methylsulfanylphenyl)boronic acid?
(2,3-difluoro-5-methoxy-4-methylsulfanylphenyl)boronic acid has a molecular weight of 234.03 g/mol, XLogP of 0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluoro-5-methoxy-4-methylsulfanylphenyl)boronic acid is sourced from PubChem (CID 164890866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).