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25932-11-0 molecular structure
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sodium benzenesulfinate dihydrate

ChemBase ID: 296057
Molecular Formular: C6H9NaO4S
Molecular Mass: 200.18803
Monoisotopic Mass: 200.01192405
SMILES and InChIs

SMILES:
c1ccc(cc1)S(=O)[O-].O.O.[Na+]
Canonical SMILES:
[O-]S(=O)c1ccccc1.O.O.[Na+]
InChI:
InChI=1S/C6H6O2S.Na.2H2O/c7-9(8)6-4-2-1-3-5-6;;;/h1-5H,(H,7,8);;2*1H2/q;+1;;/p-1
InChIKey:
MYXJYAIKMQJHIB-UHFFFAOYSA-M

Cite this record

CBID:296057 http://www.chembase.cn/molecule-296057.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium benzenesulfinate dihydrate
IUPAC Traditional name
sodium benzenesulfinate dihydrate
Synonyms
Sodium benzenesulfinate dihydrate
Benzenesulfinic acid sodium salt dihydrate
苯亚磺酸钠二水化合物
CAS Number
25932-11-0
EC Number
212-842-8
MDL Number
MFCD00149638
PubChem SID
180681588
PubChem CID
23681562

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Alfa Aesar
B25576 external link Add to cart Please log in.
Data Source Data ID
PubChem 23681562 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.3594614  H Acceptors
H Donor LogD (pH = 5.5) -1.432648 
LogD (pH = 7.4) -1.4399347  Log P 0.9363703 
Molar Refractivity 36.0824 cm3 Polarizability 14.278917 Å3
Polar Surface Area 40.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>310°C expand Show data source
RTECS
DA9135000 expand Show data source
TSCA Listed
expand Show data source
Purity
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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