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162316-51-0 molecular structure
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2-(1,4,8,11-tetrathiacyclotetradecan-6-yloxy)hexanoic acid

ChemBase ID: 156866
Molecular Formular: C16H30O3S4
Molecular Mass: 398.6676
Monoisotopic Mass: 398.10777882
SMILES and InChIs

SMILES:
CCCCC(C(=O)O)OC1CSCCSCCCSCCSC1
Canonical SMILES:
CCCCC(C(=O)O)OC1CSCCSCCCSCCSC1
InChI:
InChI=1S/C16H30O3S4/c1-2-3-5-15(16(17)18)19-14-12-22-10-8-20-6-4-7-21-9-11-23-13-14/h14-15H,2-13H2,1H3,(H,17,18)
InChIKey:
ZIRYKADCKCUEGL-UHFFFAOYSA-N

Cite this record

CBID:156866 http://www.chembase.cn/molecule-156866.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1,4,8,11-tetrathiacyclotetradecan-6-yloxy)hexanoic acid
IUPAC Traditional name
2-(1,4,8,11-tetrathiacyclotetradecan-6-yloxy)hexanoic acid
Synonyms
TTCTOHA
2-(1,4,8,11-Tetrathiacyclotetradec-6-yloxy)hexanoic acid
2-(3,6,10,13-Tetrathiacyclotetradec-1-oxy)hexanoic acid
Copper(II) Ionophore V
2-(1,4,8,11-四硫杂环十四烷基-6-基氧代)己酸
2-(3,6,10,13-四硫杂环十四烷-1-氧代)己酸
铜 (II) 离子载体 V
CAS Number
162316-51-0
MDL Number
MFCD12911776
PubChem SID
162251003
PubChem CID
49853469

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
38788 external link Add to cart Please log in.
Data Source Data ID
PubChem 49853469 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.068751  H Acceptors
H Donor LogD (pH = 5.5) 2.5301108 
LogD (pH = 7.4) 0.85538936  Log P 3.9737084 
Molar Refractivity 108.892 cm3 Polarizability 42.929123 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Grade
Selectophore™ expand Show data source
Quality
function tested expand Show data source
Empirical Formula (Hill Notation)
C16H30O3S4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 38788 external link
General description
Visit our Sensor Applications portal to learn more.
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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