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657-84-1 molecular structure
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sodium methane 4-methylbenzene-1-sulfonate

ChemBase ID: 295544
Molecular Formular: C8H11NaO3S
Molecular Mass: 210.22591
Monoisotopic Mass: 210.03265949
SMILES and InChIs

SMILES:
C.Cc1ccc(cc1)S(=O)(=O)[O-].[Na+]
Canonical SMILES:
Cc1ccc(cc1)S(=O)(=O)[O-].C.[Na+]
InChI:
InChI=1S/C7H8O3S.CH4.Na/c1-6-2-4-7(5-3-6)11(8,9)10;;/h2-5H,1H3,(H,8,9,10);1H4;/q;;+1/p-1
InChIKey:
BILAUEXZXNMEQM-UHFFFAOYSA-M

Cite this record

CBID:295544 http://www.chembase.cn/molecule-295544.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium methane 4-methylbenzene-1-sulfonate
IUPAC Traditional name
sodium methane tosylate
Synonyms
Sodium p-toluenesulfonate
p-Toluenesulfonic acid sodium salt
对甲苯磺酸钠盐水合物
CAS Number
657-84-1
MDL Number
MFCD00798566
Merck Index
149533
PubChem SID
180681075
PubChem CID
73995052

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 73995052 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.1372879  H Acceptors
H Donor LogD (pH = 5.5) -0.7088225 
LogD (pH = 7.4) -0.7088248  Log P 1.6675739 
Molar Refractivity 40.6 cm3 Polarizability 16.615282 Å3
Polar Surface Area 57.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
90+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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