4,4,5,5-tetramethyl-2-[4-(2-methylsulfonylethoxy)phenyl]-1,3,2-dioxaborolane

C15H23BO5S — CID 54594668

IUPAC4,4,5,5-tetramethyl-2-[4-(2-methylsulfonylethoxy)phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(OCCS(C)(=O)=O)cc2)OC1(C)C
InChIInChI=1S/C15H23BO5S/c1-14(2)15(3,4)21-16(20-14)12-6-8-13(9-7-12)19-10-11-22(5,17)18/h6-9H,10-11H2,1-5H3
InChIKeyJTXDKTGHHLUOCW-UHFFFAOYSA-N
MW326.22 g/mol
LogP1.41
Rot. Bonds5

About 4,4,5,5-tetramethyl-2-[4-(2-methylsulfonylethoxy)phenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[4-(2-methylsulfonylethoxy)phenyl]-1,3,2-dioxaborolane (PubChem CID 54594668) has the molecular formula C15H23BO5S and a molecular weight of 326.22 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[4-(2-methylsulfonylethoxy)phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[4-(2-methylsulfonylethoxy)phenyl]-1,3,2-dioxaborolane
PubChem CID54594668
Molecular FormulaC15H23BO5S
Molecular Weight326.22 g/mol
Exact Mass326.14
IUPAC Name4,4,5,5-tetramethyl-2-[4-(2-methylsulfonylethoxy)phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(OCCS(C)(=O)=O)cc2)OC1(C)C
InChIInChI=1S/C15H23BO5S/c1-14(2)15(3,4)21-16(20-14)12-6-8-13(9-7-12)19-10-11-22(5,17)18/h6-9H,10-11H2,1-5H3
InChIKeyJTXDKTGHHLUOCW-UHFFFAOYSA-N
XLogP1.41
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4,4,5,5-tetramethyl-2-[4-(2-methylsulfonylethoxy)phenyl]-1,3,2-dioxaborolane 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 4,4,5,5-tetramethyl-2-[4-(2-methylsulfonylethoxy)phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[4-(2-methylsulfonylethoxy)phenyl]-1,3,2-dioxaborolane (CID 54594668) is 4,4,5,5-tetramethyl-2-[4-(2-methylsulfonylethoxy)phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[4-(2-methylsulfonylethoxy)phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[4-(2-methylsulfonylethoxy)phenyl]-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(OCCS(C)(=O)=O)cc2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[4-(2-methylsulfonylethoxy)phenyl]-1,3,2-dioxaborolane?
The InChIKey is JTXDKTGHHLUOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BO5S/c1-14(2)15(3,4)21-16(20-14)12-6-8-13(9-7-12)19-10-11-22(5,17)18/h6-9H,10-11H2,1-5H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[4-(2-methylsulfonylethoxy)phenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[4-(2-methylsulfonylethoxy)phenyl]-1,3,2-dioxaborolane has a molecular weight of 326.22 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[4-(2-methylsulfonylethoxy)phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 54594668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).