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10580-19-5 molecular structure
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sodium 4-hydroxybenzene-1-sulfonate

ChemBase ID: 180176
Molecular Formular: C6H5NaO4S
Molecular Mass: 196.15627
Monoisotopic Mass: 195.98062392
SMILES and InChIs

SMILES:
S(=O)(=O)(c1ccc(cc1)O)[O-].[Na+]
Canonical SMILES:
Oc1ccc(cc1)S(=O)(=O)[O-].[Na+]
InChI:
InChI=1S/C6H6O4S.Na/c7-5-1-3-6(4-2-5)11(8,9)10;/h1-4,7H,(H,8,9,10);/q;+1/p-1
InChIKey:
BYMHXIQVEAYSJD-UHFFFAOYSA-M

Cite this record

CBID:180176 http://www.chembase.cn/molecule-180176.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 4-hydroxybenzene-1-sulfonate
IUPAC Traditional name
sodium 4-hydroxybenzenesulfonate
Synonyms
Sodium 4-Hydroxybenzenesulfonate
4-Phenolsulfonic acid sodium salt dihydrate
4-Hydroxybenzenesulfonic acid sodium salt dihydrate
Sodium 4-hydroxybenzenesulfonate dihydrate
二水合4-羟基苯磺酸钠
CAS Number
10580-19-5
825-90-1
EC Number
212-550-0
MDL Number
MFCD00044734
Beilstein Number
4040891
PubChem SID
164236086
PubChem CID
4379756

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4379756 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.5869718  H Acceptors
H Donor LogD (pH = 5.5) -1.5259926 
LogD (pH = 7.4) -1.5400281  Log P 0.8505872 
Molar Refractivity 37.5397 cm3 Polarizability 15.530214 Å3
Polar Surface Area 77.43 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300°C expand Show data source
European Hazard Symbols
X expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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