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54714-11-3 molecular structure
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4-cyclohexyl-6-phenyl-2H-1,3,5λ6-[1λ6]thieno[3,4-d][1,3]dioxole-2,5,5-trione

ChemBase ID: 138944
Molecular Formular: C17H16O5S
Molecular Mass: 332.37094
Monoisotopic Mass: 332.07184461
SMILES and InChIs

SMILES:
c1ccc(cc1)C1=c2c(=C(S1(=O)=O)C1CCCCC1)oc(=O)o2
Canonical SMILES:
O=c1oc2=C(C3CCCCC3)S(=O)(=O)C(=c2o1)c1ccccc1
InChI:
InChI=1S/C17H16O5S/c18-17-21-13-14(22-17)16(12-9-5-2-6-10-12)23(19,20)15(13)11-7-3-1-4-8-11/h1,3-4,7-8,12H,2,5-6,9-10H2
InChIKey:
SQPHIXDZDZUSJP-UHFFFAOYSA-N

Cite this record

CBID:138944 http://www.chembase.cn/molecule-138944.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-cyclohexyl-6-phenyl-2H-1,3,5λ6-[1λ6]thieno[3,4-d][1,3]dioxole-2,5,5-trione
IUPAC Traditional name
4-cyclohexyl-6-phenyl-1,3,5λ6-[1λ6]thieno[3,4-d][1,3]dioxole-2,5,5-trione
Synonyms
Steglich’s reagent
TDO-carbonate
4,6-Diphenylthieno[3,4-d]-1,3-dioxol-2-one 5,5-dioxide
Steglich 试剂
TDO-碳酸酯
4,6-二苯基噻吩[3,4-d]-1,3-二氧代-2-酮-5,5-二氧化物
CAS Number
54714-11-3
EC Number
259-301-2
MDL Number
MFCD00040564
Beilstein Number
1396884
PubChem SID
24861359
162233195
PubChem CID
71310197

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
345903 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310197 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0321066  LogD (pH = 7.4) 3.0321066 
Log P 3.0321066  Molar Refractivity 86.5592 cm3
Polarizability 33.64199 Å3 Polar Surface Area 69.67 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
230-290 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C17H10O5S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 345903 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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