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6148-75-0 molecular structure
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(3,5-dimethylphenyl)methanesulfonic acid

ChemBase ID: 295778
Molecular Formular: C9H12O3S
Molecular Mass: 200.25478
Monoisotopic Mass: 200.05071524
SMILES and InChIs

SMILES:
Cc1cc(cc(c1)CS(=O)(=O)O)C
Canonical SMILES:
Cc1cc(cc(c1)C)CS(=O)(=O)O
InChI:
InChI=1S/C9H12O3S/c1-7-3-8(2)5-9(4-7)6-13(10,11)12/h3-5H,6H2,1-2H3,(H,10,11,12)
InChIKey:
QWMCSMSBKSULFE-UHFFFAOYSA-N

Cite this record

CBID:295778 http://www.chembase.cn/molecule-295778.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3,5-dimethylphenyl)methanesulfonic acid
IUPAC Traditional name
(3,5-dimethylphenyl)methanesulfonic acid
Synonyms
Sodium mesitylenesulfonate hemihydrate
2,4,6-Trimethylbenzenesulfonic acid sodium salt hemihydrate
Mesitylenesulfonic acid sodium salt hemihydrate
磺酸荚钠半水合物
CAS Number
6148-75-0
EC Number
228-157-2
MDL Number
MFCD00067712
Beilstein Number
5784990
PubChem SID
180681309
PubChem CID
7567769

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 7567769 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -0.70138216  H Acceptors
H Donor LogD (pH = 5.5) -0.43320253 
LogD (pH = 7.4) -0.43326643  Log P 1.9431316 
Molar Refractivity 51.3503 cm3 Polarizability 20.331514 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
>300°C expand Show data source
TSCA Listed
expand Show data source
Purity
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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