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1173018-95-5 molecular structure
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ethyl 3-(chlorosulfonyl)(2-13C)thiophene-2-carboxylate

ChemBase ID: 135526
Molecular Formular: C7H7ClO4S2
Molecular Mass: 256.69638968
Monoisotopic Mass: 255.95413806
SMILES and InChIs

SMILES:
CCO[13C](=O)[13c]1c(ccs1)S(=O)(=O)Cl
Canonical SMILES:
CCO[13C](=O)[13c]1sccc1S(=O)(=O)Cl
InChI:
InChI=1S/C7H7ClO4S2/c1-2-12-7(9)6-5(3-4-13-6)14(8,10)11/h3-4H,2H2,1H3/i6+1,7+1
InChIKey:
SHWWGFVYWZNBHA-AKZCFXPHSA-N

Cite this record

CBID:135526 http://www.chembase.cn/molecule-135526.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-(chlorosulfonyl)(2-13C)thiophene-2-carboxylate
IUPAC Traditional name
ethyl 3-(chlorosulfonyl)(2-13C)thiophene-2-carboxylate
Synonyms
2-Carb-13C-ethoxythiophene-2-13C-3 sulfonyl chloride
2-碳-13C-乙氧基噻吩-2-13C-3 磺酰氯
CAS Number
1173018-95-5
MDL Number
MFCD09842704
PubChem SID
162229800
PubChem CID
71309292

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
675741 external link Add to cart Please log in.
Data Source Data ID
PubChem 71309292 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1927152  LogD (pH = 7.4) 2.1927152 
Log P 2.1927152  Molar Refractivity 53.916 cm3
Polarizability 21.588223 Å3 Polar Surface Area 60.44 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Mass Shift
M+2 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 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
97% (CP) expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 256.68 by atom % calculation expand Show data source
Empirical Formula (Hill Notation)
13C2C5H7O4ClS2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 675741 external link
Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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