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56343-01-2 molecular structure
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disodium 2-(sulfonatooxy)benzoate

ChemBase ID: 154284
Molecular Formular: C7H4Na2O6S
Molecular Mass: 262.1476
Monoisotopic Mass: 261.95239741
SMILES and InChIs

SMILES:
c1ccc(c(c1)C(=O)[O-])OS(=O)(=O)[O-].[Na+].[Na+]
Canonical SMILES:
[O-]C(=O)c1ccccc1OS(=O)(=O)[O-].[Na+].[Na+]
InChI:
InChI=1S/C7H6O6S.2Na/c8-7(9)5-3-1-2-4-6(5)13-14(10,11)12;;/h1-4H,(H,8,9)(H,10,11,12);;/q;2*+1/p-2
InChIKey:
MHLQQQGNMJCVEB-UHFFFAOYSA-L

Cite this record

CBID:154284 http://www.chembase.cn/molecule-154284.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
disodium 2-(sulfonatooxy)benzoate
IUPAC Traditional name
disodium 2-(sulfonatooxy)benzoate
Synonyms
2-(Sulfooxy)benzoic acid disodium salt
Salicylsulfuric acid disodium salt
5-Sulfosalicylic acid disodium salt
Salicylsulfonic acid disodium salt
Salicyl sulfate disodium salt
5-Sulfosalicylic acid 二钠盐
Salicylsulfonic acid 二钠盐
CAS Number
56343-01-2
MDL Number
MFCD01311881
PubChem SID
162248423
PubChem CID
66645455

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
UC301 external link Add to cart Please log in.
Data Source Data ID
PubChem 66645455 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.537751  H Acceptors
H Donor LogD (pH = 5.5) -3.6419802 
LogD (pH = 7.4) -4.93508  Log P 0.85195005 
Molar Refractivity 55.0023 cm3 Polarizability 18.011965 Å3
Polar Surface Area 106.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
white expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-37/38-41 expand Show data source
Safety Statements
26-39 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H318-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Empirical Formula (Hill Notation)
C7H4Na2O6S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - UC301 external link
Biochem/physiol Actions
Phase II metabolite of aspirin; analgesic; anti-inflammatory.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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