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31378-03-7 molecular structure
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2-(4-methylbenzenesulfonyl)-1-phenylethan-1-one

ChemBase ID: 89074
Molecular Formular: C15H14O3S
Molecular Mass: 274.33486
Monoisotopic Mass: 274.06636531
SMILES and InChIs

SMILES:
S(=O)(=O)(c1ccc(cc1)C)CC(=O)c1ccccc1
Canonical SMILES:
Cc1ccc(cc1)S(=O)(=O)CC(=O)c1ccccc1
InChI:
InChI=1S/C15H14O3S/c1-12-7-9-14(10-8-12)19(17,18)11-15(16)13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKey:
RFQXSRPFYWMUDV-UHFFFAOYSA-N

Cite this record

CBID:89074 http://www.chembase.cn/molecule-89074.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-methylbenzenesulfonyl)-1-phenylethan-1-one
IUPAC Traditional name
2-(4-methylbenzenesulfonyl)-1-phenylethanone
Synonyms
2-(4-Toluenesulphonyl)acetophenone
CAS Number
31378-03-7
MDL Number
MFCD00026002
PubChem SID
162075960
PubChem CID
97654

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 97654 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.002315  H Acceptors
H Donor LogD (pH = 5.5) 1.5227576 
LogD (pH = 7.4) 0.2626078  Log P 3.0157657 
Molar Refractivity 74.7555 cm3 Polarizability 29.554415 Å3
Polar Surface Area 51.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
109-110°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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