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214360-51-7 molecular structure
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4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1-sulfonamide

ChemBase ID: 77979
Molecular Formular: C12H18BNO4S
Molecular Mass: 283.15162
Monoisotopic Mass: 283.10495946
SMILES and InChIs

SMILES:
B1(c2ccc(cc2)S(=O)(=O)N)OC(C(O1)(C)C)(C)C
Canonical SMILES:
CC1(C)OB(OC1(C)C)c1ccc(cc1)S(=O)(=O)N
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

Cite this record

CBID:77979 http://www.chembase.cn/molecule-77979.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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 ester
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulphonamide
4-Sulphamoylbenzeneboronic acid, pinacol ester
4-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)benzenesulfonamide
4-Sulfamoylphenylboronic Acid Pinacol Ester
CAS Number
214360-51-7
MDL Number
MFCD06657806
PubChem SID
162042818
PubChem CID
16414190

CALCULATED PROPERTIES

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 cm3 Polarizability 29.292324 Å3
Polar Surface Area 78.62 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant/Keep Cold expand Show data source
MSDS Link
Download expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - S699055 external link
Used for preparation of Valdecoxib.

REFERENCES

REFERENCES

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  • • Daidone, G., et al.: Arch. Pharm. Pharm. Med. Chem., 332, 50 (1999)
  • • Frolund, B., et al.: J. Med. Chem., 45, 2454 (1999)
  • • Li, W., et al.: J. Med. Chem., 46, 1706 (1999)
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PATENTS

PATENTS

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INTERNET

INTERNET

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