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125562-53-0 molecular structure
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(13C)methanesulfonylbenzene

ChemBase ID: 148630
Molecular Formular: C7H8O2S
Molecular Mass: 157.19487484
Monoisotopic Mass: 157.02785533
SMILES and InChIs

SMILES:
[13CH3]S(=O)(=O)c1ccccc1
Canonical SMILES:
[13CH3]S(=O)(=O)c1ccccc1
InChI:
InChI=1S/C7H8O2S/c1-10(8,9)7-5-3-2-4-6-7/h2-6H,1H3/i1+1
InChIKey:
JCDWETOKTFWTHA-OUBTZVSYSA-N

Cite this record

CBID:148630 http://www.chembase.cn/molecule-148630.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(13C)methanesulfonylbenzene
IUPAC Traditional name
(13C)methanesulfonylbenzene
Synonyms
Methyl-13C phenyl sulfone
(Phenylsulfonyl)methane-13C2
Methyl Phenyl Sulfone
-13C2 NSC 41587-13C2
Phenyl Methyl Sulfone-13C2
(Methylsulfonyl)benzene-13C2
甲基-13C 苯砜
CAS Number
125562-53-0
EC Number
221-476-8
MDL Number
MFCD00134251
PubChem SID
24862347
162242805
PubChem CID
10171259

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10171259 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.698997  H Acceptors
H Donor LogD (pH = 5.5) 0.81355435 
LogD (pH = 7.4) 0.81355435  Log P 0.81355435 
Molar Refractivity 40.0616 cm3 Polarizability 16.307894 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
White Solid expand Show data source
Melting Point
85-88 °C(lit.) expand Show data source
Mass Shift
M+1 expand Show data source
RTECS
WR6800000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
Safety Statements
22-24/25 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C6H5SO213CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 363022 external link
Packaging
250 mg in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.
Application
Stable one-carbon synthon used for preparing labeled ketones.1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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