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95420-72-7 molecular structure
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2-methoxy-4-sulfanylbenzoic acid

ChemBase ID: 172989
Molecular Formular: C8H8O3S
Molecular Mass: 184.21232
Monoisotopic Mass: 184.01941512
SMILES and InChIs

SMILES:
c1(ccc(cc1OC)S)C(=O)O
Canonical SMILES:
COc1cc(S)ccc1C(=O)O
InChI:
InChI=1S/C8H8O3S/c1-11-7-4-5(12)2-3-6(7)8(9)10/h2-4,12H,1H3,(H,9,10)
InChIKey:
AYGIYNJFDVQSFP-UHFFFAOYSA-N

Cite this record

CBID:172989 http://www.chembase.cn/molecule-172989.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methoxy-4-sulfanylbenzoic acid
IUPAC Traditional name
2-methoxy-4-sulfanylbenzoic acid
Synonyms
4-Mercapto-2-methoxy-benzoic Acid
2-Methoxy-4-mercaptobenzoic Acid
CAS Number
95420-72-7
PubChem SID
164228899
PubChem CID
4185605

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M262815 external link Add to cart
PubChem 4185605 external link
Data Source Data ID Price
TRC
M262815 external link Add to cart Please log in.
Data Source Data ID
PubChem 4185605 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7793057  H Acceptors
H Donor LogD (pH = 5.5) -0.26423913 
LogD (pH = 7.4) -2.7006  Log P 1.5663646 
Molar Refractivity 47.7872 cm3 Polarizability 18.244184 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
190°C dec. expand Show data source
Storage Warning
Dimerizes Readily expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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