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7735-56-0 molecular structure
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5-hydroxy-2H-1,3-benzoxathiol-2-one

ChemBase ID: 60170
Molecular Formular: C7H4O3S
Molecular Mass: 168.16986
Monoisotopic Mass: 167.98811499
SMILES and InChIs

SMILES:
c1(ccc2c(c1)sc(=O)o2)O
Canonical SMILES:
Oc1ccc2c(c1)sc(=O)o2
InChI:
InChI=1S/C7H4O3S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3,8H
InChIKey:
HDSYJLOFQVPBJM-UHFFFAOYSA-N

Cite this record

CBID:60170 http://www.chembase.cn/molecule-60170.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-hydroxy-2H-1,3-benzoxathiol-2-one
IUPAC Traditional name
5-hydroxy-1,3-benzoxathiol-2-one
Synonyms
5-hydroxy-2H-1,3-benzoxathiol-2-one
5-Hydroxy-benzo[1,3]oxathiol-2-one
5-hydroxybenzo[d][1,3]oxathiol-2-one
5-Hydroxy-1,3-benzoxathiol-2-one
CAS Number
7735-56-0
MDL Number
MFCD00460208
PubChem SID
162025911
PubChem CID
139067

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.996579  H Acceptors
H Donor LogD (pH = 5.5) 1.8707931 
LogD (pH = 7.4) 1.7748458  Log P 1.8721664 
Molar Refractivity 40.9578 cm3 Polarizability 15.912545 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)
Melting Point
171 - 173°C expand Show data source
Partition Coefficient
2.174 expand Show data source
Hydrophobicity(logP)
1.261 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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