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849924-86-3 molecular structure
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(3,5-dimethanesulfonylphenyl)methanol

ChemBase ID: 12320
Molecular Formular: C9H12O5S2
Molecular Mass: 264.31858
Monoisotopic Mass: 264.01261548
SMILES and InChIs

SMILES:
C(O)c1cc(cc(c1)S(=O)(=O)C)S(=O)(=O)C
Canonical SMILES:
OCc1cc(cc(c1)S(=O)(=O)C)S(=O)(=O)C
InChI:
InChI=1S/C9H12O5S2/c1-15(11,12)8-3-7(6-10)4-9(5-8)16(2,13)14/h3-5,10H,6H2,1-2H3
InChIKey:
IDDJNQHFOJHFCH-UHFFFAOYSA-N

Cite this record

CBID:12320 http://www.chembase.cn/molecule-12320.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3,5-dimethanesulfonylphenyl)methanol
IUPAC Traditional name
(3,5-dimethanesulfonylphenyl)methanol
Synonyms
[3,5-Bis(methylsulfonyl)phenyl]methanol
3,5-Bis(methylsulphonyl)benzyl alcohol
CAS Number
849924-86-3
MDL Number
MFCD04037983
PubChem SID
160975627
PubChem CID
2761106

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2761106 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 7.4) -1.1134869  Log P -1.1134869 
Molar Refractivity 60.8811 cm3 Polarizability 24.858803 Å3
Polar Surface Area 88.51 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 14.363194 
H Acceptors H Donor
LogD (pH = 5.5) -1.1134869 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
126-129°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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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