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933728-65-5 molecular structure
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3-(3-methanesulfonylphenyl)propanoic acid

ChemBase ID: 814432
Molecular Formular: C10H12O4S
Molecular Mass: 228.26488
Monoisotopic Mass: 228.04562986
SMILES and InChIs

SMILES:
C(=O)(CCc1cc(ccc1)S(=O)(=O)C)O
Canonical SMILES:
OC(=O)CCc1cccc(c1)S(=O)(=O)C
InChI:
InChI=1S/C10H12O4S/c1-15(13,14)9-4-2-3-8(7-9)5-6-10(11)12/h2-4,7H,5-6H2,1H3,(H,11,12)
InChIKey:
HTVBVTFXPDKJMX-UHFFFAOYSA-N

Cite this record

CBID:814432 http://www.chembase.cn/molecule-814432.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3-methanesulfonylphenyl)propanoic acid
IUPAC Traditional name
3-(3-methanesulfonylphenyl)propanoic acid
Synonyms
3-(3-(methylsulfonyl)phenyl)propanoic acid
CAS Number
933728-65-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O36597 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4938984  H Acceptors
H Donor LogD (pH = 5.5) -1.1016687 
LogD (pH = 7.4) -2.4813273  Log P 0.89587134 
Molar Refractivity 55.9702 cm3 Polarizability 22.396025 Å3
Polar Surface Area 71.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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