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26278-25-1 molecular structure
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2-(1-benzofuran-3-yl)ethyl 4-methylbenzene-1-sulfonate

ChemBase ID: 101237
Molecular Formular: C17H16O4S
Molecular Mass: 316.37154
Monoisotopic Mass: 316.07692999
SMILES and InChIs

SMILES:
S(=O)(=O)(c1ccc(cc1)C)OCCc1coc2c1cccc2
Canonical SMILES:
Cc1ccc(cc1)S(=O)(=O)OCCc1coc2c1cccc2
InChI:
InChI=1S/C17H16O4S/c1-13-6-8-15(9-7-13)22(18,19)21-11-10-14-12-20-17-5-3-2-4-16(14)17/h2-9,12H,10-11H2,1H3
InChIKey:
OEJOFPWUQPRTDR-UHFFFAOYSA-N

Cite this record

CBID:101237 http://www.chembase.cn/molecule-101237.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1-benzofuran-3-yl)ethyl 4-methylbenzene-1-sulfonate
IUPAC Traditional name
2-(1-benzofuran-3-yl)ethyl 4-methylbenzenesulfonate
Synonyms
2-(1-benzofuran-3-yl)ethyl 4-methylbenzenesulfonate
CAS Number
26278-25-1
MDL Number
MFCD08271906
PubChem SID
162087908
PubChem CID
19081435

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Maybridge
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Data Source Data ID
PubChem 19081435 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.2177925  LogD (pH = 7.4) 4.2177925 
Log P 4.2177925  Molar Refractivity 84.4127 cm3
Polarizability 34.563683 Å3 Polar Surface Area 56.51 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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