CAS 214360-51-7|4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1-sulfonamide|4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide|4-Sulfamoylphenylboronic acid, pinacol ester|4-(4,4,5,5-Tetrame...

General Information

Structure

Molecular Formula

C₁₂H₁₈BNO₄S

Molecular Mass

283.15162

Exact Mass

283.10495946

Charge

InChI

InChI=1S/C12H18BNO4S/c1-11(2)12(3,4)18-13(17-11)9-5-7-10(8-6-9)19(14,15)16/h5-8H,1-4H3,(H2,14,15,16)

InChIKey

XDDLLUBKOZYOMY-UHFFFAOYSA-N

Canonic Smiles

CC1(C)OB(OC1(C)C)c1ccc(cc1)S(=O)(=O)N

Isomeric Smiles

B1(c2ccc(cc2)S(=O)(=O)N)OC(C(O1)(C)C)(C)C

Calculated Properties

JChem

Acid pKa

9.811126

H Acceptors

H Donor

LogD (pH = 5.5)

2.5335803

LogD (pH = 7.4)

2.5320394

Log P

2.5336

Molar Refractivity

67.871

Polarizability

29.292324

Polar Surface Area

78.62

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1-sulfonamide

IUPAC Traditional name

4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide

Synonyms

4-Sulfamoylphenylboronic acid, pinacol ester4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulphonamide4-Sulphamoylbenzeneboronic acid, pinacol ester4-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)benzenesulfonamide4-Sulfamoylphenylboronic Acid Pinacol Ester

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem SID

PubChem CID

Registration numbers

Properties