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26244-33-7 molecular structure
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3,3-dimethyl-2-oxo-2,3-dihydro-1-benzofuran-5-yl methanesulfonate

ChemBase ID: 157042
Molecular Formular: C11H12O5S
Molecular Mass: 256.27498
Monoisotopic Mass: 256.04054448
SMILES and InChIs

SMILES:
CC1(c2cc(ccc2OC1=O)OS(=O)(=O)C)C
Canonical SMILES:
O=C1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C
InChI:
InChI=1S/C11H12O5S/c1-11(2)8-6-7(16-17(3,13)14)4-5-9(8)15-10(11)12/h4-6H,1-3H3
InChIKey:
CXWYCAYNZXSHTF-UHFFFAOYSA-N

Cite this record

CBID:157042 http://www.chembase.cn/molecule-157042.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,3-dimethyl-2-oxo-2,3-dihydro-1-benzofuran-5-yl methanesulfonate
IUPAC Traditional name
3,3-dimethyl-2-oxo-1-benzofuran-5-yl methanesulfonate
Synonyms
3,3-Dimethyl-2-oxo-2,3-dihydrobenzofurane-5-yl methane sulfonate
Methane sulfonic acid 3,3-dimethyl-2-oxo-2,3-dihydrobenzofuran-5-yl ester
Ethofumesate-2-keto
3,3-二甲基-2-氧-2,3-二氢苯基呋喃-5-基甲烷磺酸酯
3,3-二甲基-2-氧-2,3-二氢苯基呋喃-5-基甲磺酸酯
乙氧呋草黄-2-酮
CAS Number
26244-33-7
MDL Number
MFCD01632378
PubChem SID
24860584
162251179
PubChem CID
590774

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
33888 external link Add to cart Please log in.
Data Source Data ID
PubChem 590774 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6429012  LogD (pH = 7.4) 1.6429012 
Log P 1.6429012  Molar Refractivity 59.6632 cm3
Polarizability 24.479317 Å3 Polar Surface Area 69.67 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
UN Number
3077 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
51/53 expand Show data source
Safety Statements
61 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 33888 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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