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: 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 162316-51-0
• MDL Number: MFCD12911776
• PubChem SID: 162251003
• PubChem CID: 49853469

CALCULATED PROPERTIES

• Acid pKa: 4.068751
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5301108
• LogD (pH = 7.4): 0.85538936
• Log P: 3.9737084
• Molar Refractivity: 108.892 cm^3
• Polarizability: 42.929123 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

• Grade: Selectophore™
• Quality: function tested
• Empirical Formula (Hill Notation): C16H30O3S4

DETAILS

Sigma Aldrich - 38788

General description
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Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH