[5-[(3-chlorophenyl)sulfanylmethyl]-2-methoxyphenyl]boronic acid

C14H14BClO3S — CID 62647041

IUPAC[5-[(3-chlorophenyl)sulfanylmethyl]-2-methoxyphenyl]boronic acid
SMILESCOc1ccc(CSc2cccc(Cl)c2)cc1B(O)O
InChIInChI=1S/C14H14BClO3S/c1-19-14-6-5-10(7-13(14)15(17)18)9-20-12-4-2-3-11(16)8-12/h2-8,17-18H,9H2,1H3
InChIKeyUDVROTIHXDFLTR-UHFFFAOYSA-N
MW308.60 g/mol
LogP2.32
Rot. Bonds5

About [5-[(3-chlorophenyl)sulfanylmethyl]-2-methoxyphenyl]boronic acid

[5-[(3-chlorophenyl)sulfanylmethyl]-2-methoxyphenyl]boronic acid (PubChem CID 62647041) has the molecular formula C14H14BClO3S and a molecular weight of 308.60 g/mol. Its IUPAC name is [5-[(3-chlorophenyl)sulfanylmethyl]-2-methoxyphenyl]boronic acid.

Molecular Properties

Compound Name[5-[(3-chlorophenyl)sulfanylmethyl]-2-methoxyphenyl]boronic acid
PubChem CID62647041
Molecular FormulaC14H14BClO3S
Molecular Weight308.60 g/mol
Exact Mass308.04
IUPAC Name[5-[(3-chlorophenyl)sulfanylmethyl]-2-methoxyphenyl]boronic acid
SMILESCOc1ccc(CSc2cccc(Cl)c2)cc1B(O)O
InChIInChI=1S/C14H14BClO3S/c1-19-14-6-5-10(7-13(14)15(17)18)9-20-12-4-2-3-11(16)8-12/h2-8,17-18H,9H2,1H3
InChIKeyUDVROTIHXDFLTR-UHFFFAOYSA-N
XLogP2.32
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.60
LogP ≤ 52.32
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-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 65342026
[2-methoxy-5-[(3-methylphenyl)methylsulfanylmethyl]phenyl]boronic acid
CID 62766582
N-[[3-[(3-chlorophenyl)sulfanylmethyl]-4-methoxyphenyl]methyl]ethanamine
CID 64633313
2-methoxy-4-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid
CID 106794194
3-[(3-chlorophenyl)sulfanylmethyl]-5-methoxyaniline
CID 81150434
[5-(bromomethyl)-2-methoxyphenyl]boronic acid
CID 100973715
5-[(3-hydroxyphenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 104590579
2-bromo-4-[(3-bromophenyl)sulfanylmethyl]-1-methoxybenzene
CID 63458320
4-[(3-chlorophenyl)sulfanylmethyl]benzonitrile
CID 62646634
2-chloro-5-[(3-chlorophenyl)sulfanylmethyl]pyridine
CID 60620513
4-[(3-fluorophenyl)sulfanylmethyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106791844
1-chloro-3-[(3-ethenylphenyl)methylsulfanyl]benzene
CID 139659055

Frequently Asked Questions

What is the IUPAC name of [5-[(3-chlorophenyl)sulfanylmethyl]-2-methoxyphenyl]boronic acid?
The IUPAC name of [5-[(3-chlorophenyl)sulfanylmethyl]-2-methoxyphenyl]boronic acid (CID 62647041) is [5-[(3-chlorophenyl)sulfanylmethyl]-2-methoxyphenyl]boronic acid.
What is the SMILES notation for [5-[(3-chlorophenyl)sulfanylmethyl]-2-methoxyphenyl]boronic acid?
The canonical SMILES for [5-[(3-chlorophenyl)sulfanylmethyl]-2-methoxyphenyl]boronic acid is COc1ccc(CSc2cccc(Cl)c2)cc1B(O)O.
What is the InChIKey of [5-[(3-chlorophenyl)sulfanylmethyl]-2-methoxyphenyl]boronic acid?
The InChIKey is UDVROTIHXDFLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BClO3S/c1-19-14-6-5-10(7-13(14)15(17)18)9-20-12-4-2-3-11(16)8-12/h2-8,17-18H,9H2,1H3.
What are the key properties of [5-[(3-chlorophenyl)sulfanylmethyl]-2-methoxyphenyl]boronic acid?
[5-[(3-chlorophenyl)sulfanylmethyl]-2-methoxyphenyl]boronic acid has a molecular weight of 308.60 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3-chlorophenyl)sulfanylmethyl]-2-methoxyphenyl]boronic acid is sourced from PubChem (CID 62647041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).