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

C14H12BNO3S — CID 144611460

IUPAC[1-(benzenesulfinyl)indol-3-yl]boronic acid
SMILESO=S(c1ccccc1)n1cc(B(O)O)c2ccccc21
InChIInChI=1S/C14H12BNO3S/c17-15(18)13-10-16(14-9-5-4-8-12(13)14)20(19)11-6-2-1-3-7-11/h1-10,17-18H
InChIKeyQNTZQODHVBSFMC-UHFFFAOYSA-N
MW285.13 g/mol
LogP0.89
Rot. Bonds3

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

[1-(benzenesulfinyl)indol-3-yl]boronic acid (PubChem CID 144611460) has the molecular formula C14H12BNO3S and a molecular weight of 285.13 g/mol. Its IUPAC name is [1-(benzenesulfinyl)indol-3-yl]boronic acid.

Molecular Properties

Compound Name[1-(benzenesulfinyl)indol-3-yl]boronic acid
PubChem CID144611460
Molecular FormulaC14H12BNO3S
Molecular Weight285.13 g/mol
Exact Mass285.06
IUPAC Name[1-(benzenesulfinyl)indol-3-yl]boronic acid
SMILESO=S(c1ccccc1)n1cc(B(O)O)c2ccccc21
InChIInChI=1S/C14H12BNO3S/c17-15(18)13-10-16(14-9-5-4-8-12(13)14)20(19)11-6-2-1-3-7-11/h1-10,17-18H
InChIKeyQNTZQODHVBSFMC-UHFFFAOYSA-N
XLogP0.89
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.13
LogP ≤ 50.89
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 [1-(benzenesulfinyl)indol-3-yl]boronic acid?
The IUPAC name of [1-(benzenesulfinyl)indol-3-yl]boronic acid (CID 144611460) is [1-(benzenesulfinyl)indol-3-yl]boronic acid.
What is the SMILES notation for [1-(benzenesulfinyl)indol-3-yl]boronic acid?
The canonical SMILES for [1-(benzenesulfinyl)indol-3-yl]boronic acid is O=S(c1ccccc1)n1cc(B(O)O)c2ccccc21.
What is the InChIKey of [1-(benzenesulfinyl)indol-3-yl]boronic acid?
The InChIKey is QNTZQODHVBSFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BNO3S/c17-15(18)13-10-16(14-9-5-4-8-12(13)14)20(19)11-6-2-1-3-7-11/h1-10,17-18H.
What are the key properties of [1-(benzenesulfinyl)indol-3-yl]boronic acid?
[1-(benzenesulfinyl)indol-3-yl]boronic acid has a molecular weight of 285.13 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfinyl)indol-3-yl]boronic acid is sourced from PubChem (CID 144611460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).