[4-cyano-3-(4-ethylsulfonyl-2-methoxyphenyl)phenyl]boronic acid

C16H16BNO5S — CID 86723224

IUPAC[4-cyano-3-(4-ethylsulfonyl-2-methoxyphenyl)phenyl]boronic acid
SMILESCCS(=O)(=O)c1ccc(-c2cc(B(O)O)ccc2C#N)c(OC)c1
InChIInChI=1S/C16H16BNO5S/c1-3-24(21,22)13-6-7-14(16(9-13)23-2)15-8-12(17(19)20)5-4-11(15)10-18/h4-9,19-20H,3H2,1-2H3
InChIKeyMUDKEXLRFKRRQL-UHFFFAOYSA-N
MW345.19 g/mol
LogP0.71
Rot. Bonds5

About [4-cyano-3-(4-ethylsulfonyl-2-methoxyphenyl)phenyl]boronic acid

[4-cyano-3-(4-ethylsulfonyl-2-methoxyphenyl)phenyl]boronic acid (PubChem CID 86723224) has the molecular formula C16H16BNO5S and a molecular weight of 345.19 g/mol. Its IUPAC name is [4-cyano-3-(4-ethylsulfonyl-2-methoxyphenyl)phenyl]boronic acid.

Molecular Properties

Compound Name[4-cyano-3-(4-ethylsulfonyl-2-methoxyphenyl)phenyl]boronic acid
PubChem CID86723224
Molecular FormulaC16H16BNO5S
Molecular Weight345.19 g/mol
Exact Mass345.08
IUPAC Name[4-cyano-3-(4-ethylsulfonyl-2-methoxyphenyl)phenyl]boronic acid
SMILESCCS(=O)(=O)c1ccc(-c2cc(B(O)O)ccc2C#N)c(OC)c1
InChIInChI=1S/C16H16BNO5S/c1-3-24(21,22)13-6-7-14(16(9-13)23-2)15-8-12(17(19)20)5-4-11(15)10-18/h4-9,19-20H,3H2,1-2H3
InChIKeyMUDKEXLRFKRRQL-UHFFFAOYSA-N
XLogP0.71
TPSA107.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-cyano-3-(4-ethylsulfonyl-2-methoxyphenyl)phenyl]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 [4-cyano-3-(4-ethylsulfonyl-2-methoxyphenyl)phenyl]boronic acid?
The IUPAC name of [4-cyano-3-(4-ethylsulfonyl-2-methoxyphenyl)phenyl]boronic acid (CID 86723224) is [4-cyano-3-(4-ethylsulfonyl-2-methoxyphenyl)phenyl]boronic acid.
What is the SMILES notation for [4-cyano-3-(4-ethylsulfonyl-2-methoxyphenyl)phenyl]boronic acid?
The canonical SMILES for [4-cyano-3-(4-ethylsulfonyl-2-methoxyphenyl)phenyl]boronic acid is CCS(=O)(=O)c1ccc(-c2cc(B(O)O)ccc2C#N)c(OC)c1.
What is the InChIKey of [4-cyano-3-(4-ethylsulfonyl-2-methoxyphenyl)phenyl]boronic acid?
The InChIKey is MUDKEXLRFKRRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BNO5S/c1-3-24(21,22)13-6-7-14(16(9-13)23-2)15-8-12(17(19)20)5-4-11(15)10-18/h4-9,19-20H,3H2,1-2H3.
What are the key properties of [4-cyano-3-(4-ethylsulfonyl-2-methoxyphenyl)phenyl]boronic acid?
[4-cyano-3-(4-ethylsulfonyl-2-methoxyphenyl)phenyl]boronic acid has a molecular weight of 345.19 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyano-3-(4-ethylsulfonyl-2-methoxyphenyl)phenyl]boronic acid is sourced from PubChem (CID 86723224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).