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3567-25-7(anhydrous) molecular structure
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sodium 5-chloro-2-(4-chloro-2-{[(3,4-dichlorophenyl)carbamoyl]amino}phenoxy)benzene-1-sulfonate hydrate

ChemBase ID: 158438
Molecular Formular: C19H13Cl4N2NaO6S
Molecular Mass: 562.18309
Monoisotopic Mass: 559.91461215
SMILES and InChIs

SMILES:
c1cc(c(cc1NC(=O)Nc1cc(ccc1Oc1ccc(cc1S(=O)(=O)[O-])Cl)Cl)Cl)Cl.O.[Na+]
Canonical SMILES:
Clc1ccc(c(c1)NC(=O)Nc1ccc(c(c1)Cl)Cl)Oc1ccc(cc1S(=O)(=O)[O-])Cl.O.[Na+]
InChI:
InChI=1S/C19H12Cl4N2O5S.Na.H2O/c20-10-1-5-16(30-17-6-2-11(21)8-18(17)31(27,28)29)15(7-10)25-19(26)24-12-3-4-13(22)14(23)9-12;;/h1-9H,(H2,24,25,26)(H,27,28,29);;1H2/q;+1;/p-1
InChIKey:
GNFNKJAIKCBWTH-UHFFFAOYSA-M

Cite this record

CBID:158438 http://www.chembase.cn/molecule-158438.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 5-chloro-2-(4-chloro-2-{[(3,4-dichlorophenyl)carbamoyl]amino}phenoxy)benzene-1-sulfonate hydrate
IUPAC Traditional name
sodium hydrate sulcofuronate
Synonyms
Sulcofuron-sodium monohydrate
米丁 FF 一水合物
CAS Number
3567-25-7(anhydrous)
EC Number
222-654-8
MDL Number
MFCD01863778
PubChem SID
24869739
162252574
PubChem CID
23700840

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
46076 external link Add to cart Please log in.
Data Source Data ID
PubChem 23700840 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.8454854  H Acceptors
H Donor LogD (pH = 5.5) 3.8396256 
LogD (pH = 7.4) 3.8393176  Log P 6.2160277 
Molar Refractivity 121.0136 cm3 Polarizability 46.66107 Å3
Polar Surface Area 107.56 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
DB5075000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3077 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
20/22-51/53 expand Show data source
Safety Statements
60-61 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H332 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
Empirical Formula (Hill Notation)
C19H11Cl4N2NaO5S · H2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 46076 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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