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657-84-1 molecular structure
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4-methylbenzene-1-sulfonic acid sodium

ChemBase ID: 107088
Molecular Formular: C7H8NaO3S
Molecular Mass: 195.19139
Monoisotopic Mass: 195.0091844
SMILES and InChIs

SMILES:
[Na].Cc1ccc(cc1)S(=O)(=O)O
Canonical SMILES:
Cc1ccc(cc1)S(=O)(=O)O.[Na]
InChI:
InChI=1S/C7H8O3S.Na/c1-6-2-4-7(5-3-6)11(8,9)10;/h2-5H,1H3,(H,8,9,10);
InChIKey:
CUYTYLVEYFUAAX-UHFFFAOYSA-N

Cite this record

CBID:107088 http://www.chembase.cn/molecule-107088.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methylbenzene-1-sulfonic acid sodium
IUPAC Traditional name
para-toluene sulfonate potassium
Synonyms
SODIUM p-TOLUENESULFONATE
CAS Number
657-84-1
PubChem SID
162093402
PubChem CID
24195884

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05202503 external link Add to cart Please log in.
Data Source Data ID
PubChem 24195884 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 41.7217 cm3 Polarizability 16.707253 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
XT7350000 expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05202503 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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