Home > Compound List > Compound details
606944-47-2 molecular structure
click picture or here to close

3-[4-(2-chlorophenoxy)benzenesulfonamido]benzoic acid

ChemBase ID: 297206
Molecular Formular: C19H14ClNO5S
Molecular Mass: 403.83616
Monoisotopic Mass: 403.02812123
SMILES and InChIs

SMILES:
c1ccc(c(c1)Oc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)C(=O)O)Cl
Canonical SMILES:
Clc1ccccc1Oc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)C(=O)O
InChI:
InChI=1S/C19H14ClNO5S/c20-17-6-1-2-7-18(17)26-15-8-10-16(11-9-15)27(24,25)21-14-5-3-4-13(12-14)19(22)23/h1-12,21H,(H,22,23)
InChIKey:
QXSFFURZDXELKC-UHFFFAOYSA-N

Cite this record

CBID:297206 http://www.chembase.cn/molecule-297206.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[4-(2-chlorophenoxy)benzenesulfonamido]benzoic acid
IUPAC Traditional name
3-[4-(2-chlorophenoxy)benzenesulfonamido]benzoic acid
Synonyms
3-[4-(2-Chlorophenoxy)phenylsulfonamido]benzoic acid
3-[4-(2-氯苯氧基)苯基磺酰胺基]苯甲酸
CAS Number
606944-47-2
MDL Number
MFCD06261210
PubChem SID
180682737
PubChem CID
3530953

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Alfa Aesar
H33743 external link Add to cart Please log in.
Data Source Data ID
PubChem 3530953 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9658778  H Acceptors
H Donor LogD (pH = 5.5) 2.6795938 
LogD (pH = 7.4) 0.9720098  Log P 4.222826 
Molar Refractivity 101.192 cm3 Polarizability 39.77984 Å3
Polar Surface Area 92.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
183-185°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle