[4-(5-phenylthiophen-2-yl)phenyl]boronic acid

C16H13BO2S — CID 58281759

IUPAC[4-(5-phenylthiophen-2-yl)phenyl]boronic acid
SMILESOB(O)c1ccc(-c2ccc(-c3ccccc3)s2)cc1
InChIInChI=1S/C16H13BO2S/c18-17(19)14-8-6-13(7-9-14)16-11-10-15(20-16)12-4-2-1-3-5-12/h1-11,18-19H
InChIKeyUFXACLSFEAPRSL-UHFFFAOYSA-N
MW280.16 g/mol
LogP2.76
Rot. Bonds3

About [4-(5-phenylthiophen-2-yl)phenyl]boronic acid

[4-(5-phenylthiophen-2-yl)phenyl]boronic acid (PubChem CID 58281759) has the molecular formula C16H13BO2S and a molecular weight of 280.16 g/mol. Its IUPAC name is [4-(5-phenylthiophen-2-yl)phenyl]boronic acid.

Molecular Properties

Compound Name[4-(5-phenylthiophen-2-yl)phenyl]boronic acid
PubChem CID58281759
Molecular FormulaC16H13BO2S
Molecular Weight280.16 g/mol
Exact Mass280.07
IUPAC Name[4-(5-phenylthiophen-2-yl)phenyl]boronic acid
SMILESOB(O)c1ccc(-c2ccc(-c3ccccc3)s2)cc1
InChIInChI=1S/C16H13BO2S/c18-17(19)14-8-6-13(7-9-14)16-11-10-15(20-16)12-4-2-1-3-5-12/h1-11,18-19H
InChIKeyUFXACLSFEAPRSL-UHFFFAOYSA-N
XLogP2.76
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.16
LogP ≤ 52.76
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 [4-(5-phenylthiophen-2-yl)phenyl]boronic acid?
The IUPAC name of [4-(5-phenylthiophen-2-yl)phenyl]boronic acid (CID 58281759) is [4-(5-phenylthiophen-2-yl)phenyl]boronic acid.
What is the SMILES notation for [4-(5-phenylthiophen-2-yl)phenyl]boronic acid?
The canonical SMILES for [4-(5-phenylthiophen-2-yl)phenyl]boronic acid is OB(O)c1ccc(-c2ccc(-c3ccccc3)s2)cc1.
What is the InChIKey of [4-(5-phenylthiophen-2-yl)phenyl]boronic acid?
The InChIKey is UFXACLSFEAPRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BO2S/c18-17(19)14-8-6-13(7-9-14)16-11-10-15(20-16)12-4-2-1-3-5-12/h1-11,18-19H.
What are the key properties of [4-(5-phenylthiophen-2-yl)phenyl]boronic acid?
[4-(5-phenylthiophen-2-yl)phenyl]boronic acid has a molecular weight of 280.16 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-phenylthiophen-2-yl)phenyl]boronic acid is sourced from PubChem (CID 58281759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).