[1-(benzenesulfonyl)indol-4-yl]oxyboronic acid

C14H12BNO5S — CID 142772203

IUPAC[1-(benzenesulfonyl)indol-4-yl]oxyboronic acid
SMILESO=S(=O)(c1ccccc1)n1ccc2c(OB(O)O)cccc21
InChIInChI=1S/C14H12BNO5S/c17-15(18)21-14-8-4-7-13-12(14)9-10-16(13)22(19,20)11-5-2-1-3-6-11/h1-10,17-18H
InChIKeyPKGQQWHRPQPLIT-UHFFFAOYSA-N
MW317.13 g/mol
LogP1.23
Rot. Bonds4

About [1-(benzenesulfonyl)indol-4-yl]oxyboronic acid

[1-(benzenesulfonyl)indol-4-yl]oxyboronic acid (PubChem CID 142772203) has the molecular formula C14H12BNO5S and a molecular weight of 317.13 g/mol. Its IUPAC name is [1-(benzenesulfonyl)indol-4-yl]oxyboronic acid.

Molecular Properties

Compound Name[1-(benzenesulfonyl)indol-4-yl]oxyboronic acid
PubChem CID142772203
Molecular FormulaC14H12BNO5S
Molecular Weight317.13 g/mol
Exact Mass317.05
IUPAC Name[1-(benzenesulfonyl)indol-4-yl]oxyboronic acid
SMILESO=S(=O)(c1ccccc1)n1ccc2c(OB(O)O)cccc21
InChIInChI=1S/C14H12BNO5S/c17-15(18)21-14-8-4-7-13-12(14)9-10-16(13)22(19,20)11-5-2-1-3-6-11/h1-10,17-18H
InChIKeyPKGQQWHRPQPLIT-UHFFFAOYSA-N
XLogP1.23
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.13
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-4-yl]oxyboronic acid?
The IUPAC name of [1-(benzenesulfonyl)indol-4-yl]oxyboronic acid (CID 142772203) is [1-(benzenesulfonyl)indol-4-yl]oxyboronic acid.
What is the SMILES notation for [1-(benzenesulfonyl)indol-4-yl]oxyboronic acid?
The canonical SMILES for [1-(benzenesulfonyl)indol-4-yl]oxyboronic acid is O=S(=O)(c1ccccc1)n1ccc2c(OB(O)O)cccc21.
What is the InChIKey of [1-(benzenesulfonyl)indol-4-yl]oxyboronic acid?
The InChIKey is PKGQQWHRPQPLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BNO5S/c17-15(18)21-14-8-4-7-13-12(14)9-10-16(13)22(19,20)11-5-2-1-3-6-11/h1-10,17-18H.
What are the key properties of [1-(benzenesulfonyl)indol-4-yl]oxyboronic acid?
[1-(benzenesulfonyl)indol-4-yl]oxyboronic acid has a molecular weight of 317.13 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonyl)indol-4-yl]oxyboronic acid is sourced from PubChem (CID 142772203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).