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16807-37-7 molecular structure
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5-methoxy-2-sulfanylbenzoic acid

ChemBase ID: 172771
Molecular Formular: C8H8O3S
Molecular Mass: 184.21232
Monoisotopic Mass: 184.01941512
SMILES and InChIs

SMILES:
c1cc(cc(c1S)C(=O)O)OC
Canonical SMILES:
COc1ccc(c(c1)C(=O)O)S
InChI:
InChI=1S/C8H8O3S/c1-11-5-2-3-7(12)6(4-5)8(9)10/h2-4,12H,1H3,(H,9,10)
InChIKey:
XGRXETKKISMBSZ-UHFFFAOYSA-N

Cite this record

CBID:172771 http://www.chembase.cn/molecule-172771.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methoxy-2-sulfanylbenzoic acid
IUPAC Traditional name
5-methoxy-2-sulfanylbenzoic acid
Synonyms
6-Mercapto-m-anisic Acid
5-Methoxythiosalicylic Acid
NSC 372684
2-Mercapto-5-methoxybenzoic Acid
CAS Number
16807-37-7
PubChem SID
164228681
PubChem CID
341152

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC M253460 external link Add to cart
PubChem 341152 external link
Data Source Data ID Price
TRC
M253460 external link Add to cart Please log in.
Data Source Data ID
PubChem 341152 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0888312  H Acceptors
H Donor LogD (pH = 5.5) -0.92196536 
LogD (pH = 7.4) -2.9737365  Log P 1.5663646 
Molar Refractivity 47.7872 cm3 Polarizability 18.244507 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M253460 external link
A benzothiophene having antiallergic activity.

REFERENCES

REFERENCES

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  • • Showalter, H.D., et al.: J. Med. Chem., 31, 1527 (1988)
  • • Sugiyama, H., et al.: Chem. Pharm. Bull., 55, 613 (1988)
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PATENTS

PATENTS

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INTERNET

INTERNET

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