[5-[(3,4-dichlorophenoxy)methyl]-1-benzothiophen-2-yl]boronic acid

C15H11BCl2O3S — CID 23655484

IUPAC[5-[(3,4-dichlorophenoxy)methyl]-1-benzothiophen-2-yl]boronic acid
SMILESOB(O)c1cc2cc(COc3ccc(Cl)c(Cl)c3)ccc2s1
InChIInChI=1S/C15H11BCl2O3S/c17-12-3-2-11(7-13(12)18)21-8-9-1-4-14-10(5-9)6-15(22-14)16(19)20/h1-7,19-20H,8H2
InChIKeyORYFBEFEVAROPS-UHFFFAOYSA-N
MW353.04 g/mol
LogP3.47
Rot. Bonds4

About [5-[(3,4-dichlorophenoxy)methyl]-1-benzothiophen-2-yl]boronic acid

[5-[(3,4-dichlorophenoxy)methyl]-1-benzothiophen-2-yl]boronic acid (PubChem CID 23655484) has the molecular formula C15H11BCl2O3S and a molecular weight of 353.04 g/mol. Its IUPAC name is [5-[(3,4-dichlorophenoxy)methyl]-1-benzothiophen-2-yl]boronic acid.

Molecular Properties

Compound Name[5-[(3,4-dichlorophenoxy)methyl]-1-benzothiophen-2-yl]boronic acid
PubChem CID23655484
Molecular FormulaC15H11BCl2O3S
Molecular Weight353.04 g/mol
Exact Mass351.99
IUPAC Name[5-[(3,4-dichlorophenoxy)methyl]-1-benzothiophen-2-yl]boronic acid
SMILESOB(O)c1cc2cc(COc3ccc(Cl)c(Cl)c3)ccc2s1
InChIInChI=1S/C15H11BCl2O3S/c17-12-3-2-11(7-13(12)18)21-8-9-1-4-14-10(5-9)6-15(22-14)16(19)20/h1-7,19-20H,8H2
InChIKeyORYFBEFEVAROPS-UHFFFAOYSA-N
XLogP3.47
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.04
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [5-[(3,4-dichlorophenoxy)methyl]-1-benzothiophen-2-yl]boronic acid?
The IUPAC name of [5-[(3,4-dichlorophenoxy)methyl]-1-benzothiophen-2-yl]boronic acid (CID 23655484) is [5-[(3,4-dichlorophenoxy)methyl]-1-benzothiophen-2-yl]boronic acid.
What is the SMILES notation for [5-[(3,4-dichlorophenoxy)methyl]-1-benzothiophen-2-yl]boronic acid?
The canonical SMILES for [5-[(3,4-dichlorophenoxy)methyl]-1-benzothiophen-2-yl]boronic acid is OB(O)c1cc2cc(COc3ccc(Cl)c(Cl)c3)ccc2s1.
What is the InChIKey of [5-[(3,4-dichlorophenoxy)methyl]-1-benzothiophen-2-yl]boronic acid?
The InChIKey is ORYFBEFEVAROPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BCl2O3S/c17-12-3-2-11(7-13(12)18)21-8-9-1-4-14-10(5-9)6-15(22-14)16(19)20/h1-7,19-20H,8H2.
What are the key properties of [5-[(3,4-dichlorophenoxy)methyl]-1-benzothiophen-2-yl]boronic acid?
[5-[(3,4-dichlorophenoxy)methyl]-1-benzothiophen-2-yl]boronic acid has a molecular weight of 353.04 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3,4-dichlorophenoxy)methyl]-1-benzothiophen-2-yl]boronic acid is sourced from PubChem (CID 23655484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).