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957066-10-3 molecular structure
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{4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl}boronic acid

ChemBase ID: 90173
Molecular Formular: C13H13BClNO4S
Molecular Mass: 325.57562
Monoisotopic Mass: 325.03468698
SMILES and InChIs

SMILES:
S(=O)(=O)(c1ccc(cc1)B(O)O)Nc1c(c(ccc1)Cl)C
Canonical SMILES:
OB(c1ccc(cc1)S(=O)(=O)Nc1cccc(c1C)Cl)O
InChI:
InChI=1S/C13H13BClNO4S/c1-9-12(15)3-2-4-13(9)16-21(19,20)11-7-5-10(6-8-11)14(17)18/h2-8,16-18H,1H3
InChIKey:
SMPORGPEQYCOAP-UHFFFAOYSA-N

Cite this record

CBID:90173 http://www.chembase.cn/molecule-90173.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl}boronic acid
IUPAC Traditional name
4-[(3-chloro-2-methylphenyl)sulfamoyl]phenylboronic acid
Synonyms
4-[(3-Chloro-2-methylphenyl)sulphamoyl]benzeneboronic acid
CAS Number
957066-10-3
PubChem SID
162077013
PubChem CID
44119595

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR59412 external link Add to cart Please log in.
Data Source Data ID
PubChem 44119595 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.414175  H Acceptors
H Donor LogD (pH = 5.5) 3.1814857 
LogD (pH = 7.4) 2.9078  Log P 3.1864 
Molar Refractivity 77.2817 cm3 Polarizability 32.069706 Å3
Polar Surface Area 86.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
189-191°C°C expand Show data source
Storage Warning
Irritant/Keep Cold expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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