[dimethyl(phenacyl)-λ4-sulfanyl]oxy-(4,4,4-triphenylbutoxy)borinic acid

C32H35BO4S — CID 67649725

IUPAC[dimethyl(phenacyl)-λ4-sulfanyl]oxy-(4,4,4-triphenylbutoxy)borinic acid
SMILESCS(C)(CC(=O)c1ccccc1)OB(O)OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H35BO4S/c1-38(2,26-31(34)27-16-7-3-8-17-27)37-33(35)36-25-15-24-32(28-18-9-4-10-19-28,29-20-11-5-12-21-29)30-22-13-6-14-23-30/h3-14,16-23,35H,15,24-26H2,1-2H3
InChIKeyYVYVBEBXGRJFAA-UHFFFAOYSA-N
MW526.51 g/mol
LogP6.67
Rot. Bonds13

About [dimethyl(phenacyl)-λ4-sulfanyl]oxy-(4,4,4-triphenylbutoxy)borinic acid

[dimethyl(phenacyl)-λ4-sulfanyl]oxy-(4,4,4-triphenylbutoxy)borinic acid (PubChem CID 67649725) has the molecular formula C32H35BO4S and a molecular weight of 526.51 g/mol. Its IUPAC name is [dimethyl(phenacyl)-λ4-sulfanyl]oxy-(4,4,4-triphenylbutoxy)borinic acid.

Molecular Properties

Compound Name[dimethyl(phenacyl)-λ4-sulfanyl]oxy-(4,4,4-triphenylbutoxy)borinic acid
PubChem CID67649725
Molecular FormulaC32H35BO4S
Molecular Weight526.51 g/mol
Exact Mass526.23
IUPAC Name[dimethyl(phenacyl)-λ4-sulfanyl]oxy-(4,4,4-triphenylbutoxy)borinic acid
SMILESCS(C)(CC(=O)c1ccccc1)OB(O)OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H35BO4S/c1-38(2,26-31(34)27-16-7-3-8-17-27)37-33(35)36-25-15-24-32(28-18-9-4-10-19-28,29-20-11-5-12-21-29)30-22-13-6-14-23-30/h3-14,16-23,35H,15,24-26H2,1-2H3
InChIKeyYVYVBEBXGRJFAA-UHFFFAOYSA-N
XLogP6.67
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.51
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [dimethyl(phenacyl)-λ4-sulfanyl]oxy-(4,4,4-triphenylbutoxy)borinic 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 [dimethyl(phenacyl)-λ4-sulfanyl]oxy-(4,4,4-triphenylbutoxy)borinic acid?
The IUPAC name of [dimethyl(phenacyl)-λ4-sulfanyl]oxy-(4,4,4-triphenylbutoxy)borinic acid (CID 67649725) is [dimethyl(phenacyl)-λ4-sulfanyl]oxy-(4,4,4-triphenylbutoxy)borinic acid.
What is the SMILES notation for [dimethyl(phenacyl)-λ4-sulfanyl]oxy-(4,4,4-triphenylbutoxy)borinic acid?
The canonical SMILES for [dimethyl(phenacyl)-λ4-sulfanyl]oxy-(4,4,4-triphenylbutoxy)borinic acid is CS(C)(CC(=O)c1ccccc1)OB(O)OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [dimethyl(phenacyl)-λ4-sulfanyl]oxy-(4,4,4-triphenylbutoxy)borinic acid?
The InChIKey is YVYVBEBXGRJFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35BO4S/c1-38(2,26-31(34)27-16-7-3-8-17-27)37-33(35)36-25-15-24-32(28-18-9-4-10-19-28,29-20-11-5-12-21-29)30-22-13-6-14-23-30/h3-14,16-23,35H,15,24-26H2,1-2H3.
What are the key properties of [dimethyl(phenacyl)-λ4-sulfanyl]oxy-(4,4,4-triphenylbutoxy)borinic acid?
[dimethyl(phenacyl)-λ4-sulfanyl]oxy-(4,4,4-triphenylbutoxy)borinic acid has a molecular weight of 526.51 g/mol, XLogP of 6.67, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethyl(phenacyl)-λ4-sulfanyl]oxy-(4,4,4-triphenylbutoxy)borinic acid is sourced from PubChem (CID 67649725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).