[1-(benzenesulfonyl)indol-3-yl]boronic acid

C14H12BNO4S — CID 2776217

IUPAC[1-(benzenesulfonyl)indol-3-yl]boronic acid
SMILESO=S(=O)(c1ccccc1)n1cc(B(O)O)c2ccccc21
InChIInChI=1S/C14H12BNO4S/c17-15(18)13-10-16(14-9-5-4-8-12(13)14)21(19,20)11-6-2-1-3-7-11/h1-10,17-18H
InChIKeyYKTZLHLBQGCFQX-UHFFFAOYSA-N
MW301.13 g/mol
LogP0.56
Rot. Bonds3

About [1-(benzenesulfonyl)indol-3-yl]boronic acid

[1-(benzenesulfonyl)indol-3-yl]boronic acid (PubChem CID 2776217) has the molecular formula C14H12BNO4S and a molecular weight of 301.13 g/mol. Its IUPAC name is [1-(benzenesulfonyl)indol-3-yl]boronic acid.

Molecular Properties

Compound Name[1-(benzenesulfonyl)indol-3-yl]boronic acid
PubChem CID2776217
Molecular FormulaC14H12BNO4S
Molecular Weight301.13 g/mol
Exact Mass301.06
IUPAC Name[1-(benzenesulfonyl)indol-3-yl]boronic acid
SMILESO=S(=O)(c1ccccc1)n1cc(B(O)O)c2ccccc21
InChIInChI=1S/C14H12BNO4S/c17-15(18)13-10-16(14-9-5-4-8-12(13)14)21(19,20)11-6-2-1-3-7-11/h1-10,17-18H
InChIKeyYKTZLHLBQGCFQX-UHFFFAOYSA-N
XLogP0.56
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.13
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [1-(benzenesulfonyl)indol-3-yl]boronic acid?
The IUPAC name of [1-(benzenesulfonyl)indol-3-yl]boronic acid (CID 2776217) is [1-(benzenesulfonyl)indol-3-yl]boronic acid.
What is the SMILES notation for [1-(benzenesulfonyl)indol-3-yl]boronic acid?
The canonical SMILES for [1-(benzenesulfonyl)indol-3-yl]boronic acid is O=S(=O)(c1ccccc1)n1cc(B(O)O)c2ccccc21.
What is the InChIKey of [1-(benzenesulfonyl)indol-3-yl]boronic acid?
The InChIKey is YKTZLHLBQGCFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BNO4S/c17-15(18)13-10-16(14-9-5-4-8-12(13)14)21(19,20)11-6-2-1-3-7-11/h1-10,17-18H.
What are the key properties of [1-(benzenesulfonyl)indol-3-yl]boronic acid?
[1-(benzenesulfonyl)indol-3-yl]boronic acid has a molecular weight of 301.13 g/mol, XLogP of 0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonyl)indol-3-yl]boronic acid is sourced from PubChem (CID 2776217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).