[3-[4-(benzenesulfonyl)thiophen-2-yl]sulfonylphenyl]boronic acid

C16H13BO6S3 — CID 46890017

IUPAC[3-[4-(benzenesulfonyl)thiophen-2-yl]sulfonylphenyl]boronic acid
SMILESO=S(=O)(c1ccccc1)c1csc(S(=O)(=O)c2cccc(B(O)O)c2)c1
InChIInChI=1S/C16H13BO6S3/c18-17(19)12-5-4-8-14(9-12)26(22,23)16-10-15(11-24-16)25(20,21)13-6-2-1-3-7-13/h1-11,18-19H
InChIKeyTZGXRXSQPKVHET-UHFFFAOYSA-N
MW408.29 g/mol
LogP1.09
Rot. Bonds5

About [3-[4-(benzenesulfonyl)thiophen-2-yl]sulfonylphenyl]boronic acid

[3-[4-(benzenesulfonyl)thiophen-2-yl]sulfonylphenyl]boronic acid (PubChem CID 46890017) has the molecular formula C16H13BO6S3 and a molecular weight of 408.29 g/mol. Its IUPAC name is [3-[4-(benzenesulfonyl)thiophen-2-yl]sulfonylphenyl]boronic acid.

Molecular Properties

Compound Name[3-[4-(benzenesulfonyl)thiophen-2-yl]sulfonylphenyl]boronic acid
PubChem CID46890017
Molecular FormulaC16H13BO6S3
Molecular Weight408.29 g/mol
Exact Mass408.00
IUPAC Name[3-[4-(benzenesulfonyl)thiophen-2-yl]sulfonylphenyl]boronic acid
SMILESO=S(=O)(c1ccccc1)c1csc(S(=O)(=O)c2cccc(B(O)O)c2)c1
InChIInChI=1S/C16H13BO6S3/c18-17(19)12-5-4-8-14(9-12)26(22,23)16-10-15(11-24-16)25(20,21)13-6-2-1-3-7-13/h1-11,18-19H
InChIKeyTZGXRXSQPKVHET-UHFFFAOYSA-N
XLogP1.09
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.29
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-[4-(benzenesulfonyl)thiophen-2-yl]sulfonylphenyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[4-(benzenesulfonyl)thiophen-2-yl]sulfonylphenyl]boronic acid?
The IUPAC name of [3-[4-(benzenesulfonyl)thiophen-2-yl]sulfonylphenyl]boronic acid (CID 46890017) is [3-[4-(benzenesulfonyl)thiophen-2-yl]sulfonylphenyl]boronic acid.
What is the SMILES notation for [3-[4-(benzenesulfonyl)thiophen-2-yl]sulfonylphenyl]boronic acid?
The canonical SMILES for [3-[4-(benzenesulfonyl)thiophen-2-yl]sulfonylphenyl]boronic acid is O=S(=O)(c1ccccc1)c1csc(S(=O)(=O)c2cccc(B(O)O)c2)c1.
What is the InChIKey of [3-[4-(benzenesulfonyl)thiophen-2-yl]sulfonylphenyl]boronic acid?
The InChIKey is TZGXRXSQPKVHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BO6S3/c18-17(19)12-5-4-8-14(9-12)26(22,23)16-10-15(11-24-16)25(20,21)13-6-2-1-3-7-13/h1-11,18-19H.
What are the key properties of [3-[4-(benzenesulfonyl)thiophen-2-yl]sulfonylphenyl]boronic acid?
[3-[4-(benzenesulfonyl)thiophen-2-yl]sulfonylphenyl]boronic acid has a molecular weight of 408.29 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(benzenesulfonyl)thiophen-2-yl]sulfonylphenyl]boronic acid is sourced from PubChem (CID 46890017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).