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885268-78-0 molecular structure
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4-[3-(2-methylphenoxy)benzenesulfonamidomethyl]benzoic acid

ChemBase ID: 297239
Molecular Formular: C21H19NO5S
Molecular Mass: 397.44426
Monoisotopic Mass: 397.09839371
SMILES and InChIs

SMILES:
Cc1ccccc1Oc1cccc(c1)S(=O)(=O)NCc1ccc(cc1)C(=O)O
Canonical SMILES:
Cc1ccccc1Oc1cccc(c1)S(=O)(=O)NCc1ccc(cc1)C(=O)O
InChI:
InChI=1S/C21H19NO5S/c1-15-5-2-3-8-20(15)27-18-6-4-7-19(13-18)28(25,26)22-14-16-9-11-17(12-10-16)21(23)24/h2-13,22H,14H2,1H3,(H,23,24)
InChIKey:
WPHHCTUBSAYMKU-UHFFFAOYSA-N

Cite this record

CBID:297239 http://www.chembase.cn/molecule-297239.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[3-(2-methylphenoxy)benzenesulfonamidomethyl]benzoic acid
IUPAC Traditional name
4-[3-(2-methylphenoxy)benzenesulfonamidomethyl]benzoic acid
Synonyms
4-[4-(2-Methylphenoxy)phenylsulfonylaminomethyl]benzoic acid
CAS Number
885268-78-0
MDL Number
MFCD06409346
PubChem SID
180682770
PubChem CID
73995163

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 73995163 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.065122  H Acceptors
H Donor LogD (pH = 5.5) 2.7516356 
LogD (pH = 7.4) 1.0770717  Log P 4.198717 
Molar Refractivity 106.2634 cm3 Polarizability 41.45824 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
198-202°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
26-37-60 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

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PATENTS

PATENTS

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INTERNET

INTERNET

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