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727689-54-5 molecular structure
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4-[4-(2-chlorophenoxy)benzenesulfonamidomethyl]benzoic acid

ChemBase ID: 297291
Molecular Formular: C20H16ClNO5S
Molecular Mass: 417.86274
Monoisotopic Mass: 417.0437713
SMILES and InChIs

SMILES:
c1ccc(c(c1)Oc1ccc(cc1)S(=O)(=O)NCc1ccc(cc1)C(=O)O)Cl
Canonical SMILES:
Clc1ccccc1Oc1ccc(cc1)S(=O)(=O)NCc1ccc(cc1)C(=O)O
InChI:
InChI=1S/C20H16ClNO5S/c21-18-3-1-2-4-19(18)27-16-9-11-17(12-10-16)28(25,26)22-13-14-5-7-15(8-6-14)20(23)24/h1-12,22H,13H2,(H,23,24)
InChIKey:
NSXMPQYOUHHCQB-UHFFFAOYSA-N

Cite this record

CBID:297291 http://www.chembase.cn/molecule-297291.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[4-(2-chlorophenoxy)benzenesulfonamidomethyl]benzoic acid
IUPAC Traditional name
4-[4-(2-chlorophenoxy)benzenesulfonamidomethyl]benzoic acid
Synonyms
4-[4-(2-Chlorophenoxy)phenylsulfonylaminomethyl]benzoic acid
4-[ 4-(2-氯苯氧基)苯基磺酰基氨甲基]苯甲酸
CAS Number
727689-54-5
MDL Number
MFCD05866544
PubChem SID
180682822
PubChem CID
2241575

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 2241575 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0651226  H Acceptors
H Donor LogD (pH = 5.5) 2.842267 
LogD (pH = 7.4) 1.1683486  Log P 4.2893405 
Molar Refractivity 106.027 cm3 Polarizability 41.615482 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
194-195°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

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PATENTS

PATENTS

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INTERNET

INTERNET

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