2-(4-isocyanophenyl)sulfonylethylboronic acid

C9H10BNO4S — CID 161097750

IUPAC2-(4-isocyanophenyl)sulfonylethylboronic acid
SMILES[C-]#[N+]c1ccc(S(=O)(=O)CCB(O)O)cc1
InChIInChI=1S/C9H10BNO4S/c1-11-8-2-4-9(5-3-8)16(14,15)7-6-10(12)13/h2-5,12-13H,6-7H2
InChIKeyUIAAVGDBSUGVLC-UHFFFAOYSA-N
MW239.06 g/mol
LogP0.48
Rot. Bonds4

About 2-(4-isocyanophenyl)sulfonylethylboronic acid

2-(4-isocyanophenyl)sulfonylethylboronic acid (PubChem CID 161097750) has the molecular formula C9H10BNO4S and a molecular weight of 239.06 g/mol. Its IUPAC name is 2-(4-isocyanophenyl)sulfonylethylboronic acid.

Molecular Properties

Compound Name2-(4-isocyanophenyl)sulfonylethylboronic acid
PubChem CID161097750
Molecular FormulaC9H10BNO4S
Molecular Weight239.06 g/mol
Exact Mass239.04
IUPAC Name2-(4-isocyanophenyl)sulfonylethylboronic acid
SMILES[C-]#[N+]c1ccc(S(=O)(=O)CCB(O)O)cc1
InChIInChI=1S/C9H10BNO4S/c1-11-8-2-4-9(5-3-8)16(14,15)7-6-10(12)13/h2-5,12-13H,6-7H2
InChIKeyUIAAVGDBSUGVLC-UHFFFAOYSA-N
XLogP0.48
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.06
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-isocyanophenyl)sulfonylethylboronic acid?
The IUPAC name of 2-(4-isocyanophenyl)sulfonylethylboronic acid (CID 161097750) is 2-(4-isocyanophenyl)sulfonylethylboronic acid.
What is the SMILES notation for 2-(4-isocyanophenyl)sulfonylethylboronic acid?
The canonical SMILES for 2-(4-isocyanophenyl)sulfonylethylboronic acid is [C-]#[N+]c1ccc(S(=O)(=O)CCB(O)O)cc1.
What is the InChIKey of 2-(4-isocyanophenyl)sulfonylethylboronic acid?
The InChIKey is UIAAVGDBSUGVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BNO4S/c1-11-8-2-4-9(5-3-8)16(14,15)7-6-10(12)13/h2-5,12-13H,6-7H2.
What are the key properties of 2-(4-isocyanophenyl)sulfonylethylboronic acid?
2-(4-isocyanophenyl)sulfonylethylboronic acid has a molecular weight of 239.06 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-isocyanophenyl)sulfonylethylboronic acid is sourced from PubChem (CID 161097750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).