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2516-97-4 molecular structure
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2-methanesulfonylacetic acid

ChemBase ID: 262931
Molecular Formular: C3H6O4S
Molecular Mass: 138.14234
Monoisotopic Mass: 137.99867967
SMILES and InChIs

SMILES:
S(=O)(=O)(CC(=O)O)C
Canonical SMILES:
OC(=O)CS(=O)(=O)C
InChI:
InChI=1S/C3H6O4S/c1-8(6,7)2-3(4)5/h2H2,1H3,(H,4,5)
InChIKey:
NYEHUAQIJXERLP-UHFFFAOYSA-N

Cite this record

CBID:262931 http://www.chembase.cn/molecule-262931.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methanesulfonylacetic acid
IUPAC Traditional name
methanesulfonylacetic acid
Synonyms
Methanesulfonylacetic acid
Methylsulfonylacetic acid
2-methanesulfonylacetic acid
2-(Methylsulfonyl)acetic acid
甲磺酰乙酸
CAS Number
2516-97-4
MDL Number
MFCD00051843
Beilstein Number
1760342
PubChem SID
164318841
PubChem CID
3732841

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0076303  H Acceptors
H Donor LogD (pH = 5.5) -3.822038 
LogD (pH = 7.4) -4.8401  Log P -1.3664207 
Molar Refractivity 26.3686 cm3 Polarizability 11.199067 Å3
Polar Surface Area 71.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
113 - 115°C expand Show data source
114-119°C expand Show data source
Hydrophobicity(logP)
-1.151 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
98+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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