Home > Compound List > Compound details
885268-86-0 molecular structure
click picture or here to close

1-[4-(2-methoxyphenoxy)benzenesulfonamido]cyclohexane-1-carboxylic acid

ChemBase ID: 297251
Molecular Formular: C20H23NO6S
Molecular Mass: 405.46472
Monoisotopic Mass: 405.12460846
SMILES and InChIs

SMILES:
COc1ccccc1Oc1ccc(cc1)S(=O)(=O)NC1(CCCCC1)C(=O)O
Canonical SMILES:
COc1ccccc1Oc1ccc(cc1)S(=O)(=O)NC1(CCCCC1)C(=O)O
InChI:
InChI=1S/C20H23NO6S/c1-26-17-7-3-4-8-18(17)27-15-9-11-16(12-10-15)28(24,25)21-20(19(22)23)13-5-2-6-14-20/h3-4,7-12,21H,2,5-6,13-14H2,1H3,(H,22,23)
InChIKey:
XATZWHDKMQOVQQ-UHFFFAOYSA-N

Cite this record

CBID:297251 http://www.chembase.cn/molecule-297251.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-(2-methoxyphenoxy)benzenesulfonamido]cyclohexane-1-carboxylic acid
IUPAC Traditional name
1-[4-(2-methoxyphenoxy)benzenesulfonamido]cyclohexane-1-carboxylic acid
Synonyms
1-[4-(2-Methoxyphenoxy)phenylsulfonylamino]cyclohexanecarboxylic acid
1-[4-(2-甲氧基苯氧基)苯基磺酰胺]环己酸
CAS Number
885268-86-0
MDL Number
MFCD06409364
PubChem SID
180682782
PubChem CID
44669137

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Alfa Aesar
H34096 external link Add to cart Please log in.
Data Source Data ID
PubChem 44669137 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8599882  H Acceptors
H Donor LogD (pH = 5.5) 1.0626469 
LogD (pH = 7.4) 0.16147038  Log P 3.6509695 
Molar Refractivity 102.9552 cm3 Polarizability 41.169693 Å3
Polar Surface Area 101.93 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
177-179°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