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32083-35-5 molecular structure
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3-(4-chlorobenzenesulfonyl)-4-ethoxybut-3-en-2-one

ChemBase ID: 82367
Molecular Formular: C12H13ClO4S
Molecular Mass: 288.74722
Monoisotopic Mass: 288.02230758
SMILES and InChIs

SMILES:
S(=O)(=O)(c1ccc(cc1)Cl)/C(=C/OCC)/C(=O)C
Canonical SMILES:
CCO/C=C(/S(=O)(=O)c1ccc(cc1)Cl)\C(=O)C
InChI:
InChI=1S/C12H13ClO4S/c1-3-17-8-12(9(2)14)18(15,16)11-6-4-10(13)5-7-11/h4-8H,3H2,1-2H3
InChIKey:
KKJFBPCKVYIRGR-UHFFFAOYSA-N

Cite this record

CBID:82367 http://www.chembase.cn/molecule-82367.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-chlorobenzenesulfonyl)-4-ethoxybut-3-en-2-one
IUPAC Traditional name
3-(4-chlorobenzenesulfonyl)-4-ethoxybut-3-en-2-one
Synonyms
3-[(4-chlorophenyl)sulphonyl]-4-ethoxybut-3-en-2-one
CAS Number
32083-35-5
MDL Number
MFCD00067875
PubChem SID
162069486
PubChem CID
2778435

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR25083 external link Add to cart Please log in.
Data Source Data ID
PubChem 2778435 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.083899  H Acceptors
H Donor LogD (pH = 5.5) 2.0855827 
LogD (pH = 7.4) 2.0855827  Log P 2.0855827 
Molar Refractivity 70.6435 cm3 Polarizability 27.98056 Å3
Polar Surface Area 60.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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