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22821-77-8 molecular structure
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(4-methanesulfonylphenyl)methanol

ChemBase ID: 10635
Molecular Formular: C8H10O3S
Molecular Mass: 186.2282
Monoisotopic Mass: 186.03506518
SMILES and InChIs

SMILES:
c1c(ccc(c1)S(=O)(=O)C)CO
Canonical SMILES:
OCc1ccc(cc1)S(=O)(=O)C
InChI:
InChI=1S/C8H10O3S/c1-12(10,11)8-4-2-7(6-9)3-5-8/h2-5,9H,6H2,1H3
InChIKey:
LUECCFBGAJOLOX-UHFFFAOYSA-N

Cite this record

CBID:10635 http://www.chembase.cn/molecule-10635.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-methanesulfonylphenyl)methanol
IUPAC Traditional name
(4-methanesulfonylphenyl)methanol
Synonyms
(4-(Methylsulfonyl)phenyl)methanol
4-(Methylsulfonyl)benzyl alcohol
CAS Number
22821-77-8
MDL Number
MFCD03425695
PubChem SID
160973942
PubChem CID
3801026

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3801026 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.789361  H Acceptors
H Donor LogD (pH = 5.5) 0.04620459 
LogD (pH = 7.4) 0.046204574  Log P 0.04620459 
Molar Refractivity 46.8775 cm3 Polarizability 18.784136 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
82-84°C 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
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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