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MFCD09787510 molecular structure
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2-hydroxy-4-(methylsulfanyl)benzoic acid

ChemBase ID: 92091
Molecular Formular: C8H8O3S
Molecular Mass: 184.21232
Monoisotopic Mass: 184.01941512
SMILES and InChIs

SMILES:
O=C(c1c(cc(cc1)SC)O)O
Canonical SMILES:
CSc1ccc(c(c1)O)C(=O)O
InChI:
InChI=1S/C8H8O3S/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)
InChIKey:
DTLRWJMFYFRILZ-UHFFFAOYSA-N

Cite this record

CBID:92091 http://www.chembase.cn/molecule-92091.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-hydroxy-4-(methylsulfanyl)benzoic acid
IUPAC Traditional name
2-hydroxy-4-(methylsulfanyl)benzoic acid
Synonyms
2-Hydroxy-4-(methylthio)benzoic acid
MDL Number
MFCD09787510
PubChem SID
162078789
PubChem CID
13450749

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR8454 external link Add to cart Please log in.
Data Source Data ID
PubChem 13450749 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8268054  H Acceptors
H Donor LogD (pH = 5.5) -0.012024065 
LogD (pH = 7.4) -0.88640416  Log P 2.6054804 
Molar Refractivity 48.054 cm3 Polarizability 18.177132 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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