3,6,9,12,15,18,32,35,38,41,44,47-dodecaoxa-25,54,58,60-tetrathiaheptacyclo[28.27.1.12,55.121,49.019,24.026,31.048,53]hexacontane

• ChemBase ID: 157120
• Molecular Formular: C44H76O12S4
• Molecular Mass: 925.32704
• Monoisotopic Mass: 924.42196187
• SMILES: C1CC2C3C(C1)SC1CCC4C(C1)OCCOCCOCCOCCOCCOC1CC(S2)CCC1SC1CCCC(C1OCCOCCOCCOCCOCCO3)S4
• Canonical SMILES: C1COCCOCCOC2C3CCCC2SC2CCC4SC5C(OCCOCCO1)C(CCC5)SC1CCC(S3)C(C1)OCCOCCOCCOCCOCCOC2C4
• InChI: InChI=1S/C44H76O12S4/c1-3-39-43-40(4-1)58-34-8-10-38-36(32-34)54-28-24-50-20-16-46-12-11-45-15-19-49-23-27-53-35-31-33(57-39)7-9-37(35)59-41-5-2-6-42(60-38)44(41)56-30-26-52-22-18-48-14-13-47-17-21-51-25-29-55-43/h33-44H,1-32H2
• InChIKey: RYHGYFQHFIBQIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6,9,12,15,18,32,35,38,41,44,47-dodecaoxa-25,54,58,60-tetrathiaheptacyclo[28.27.1.1^2,^5^5.1^2^1,^4^9.0^1^9,^2^4.0^2^6,^3^1.0^4^8,^5^3]hexacontane
• IUPAC Traditional name: 3,6,9,12,15,18,32,35,38,41,44,47-dodecaoxa-25,54,58,60-tetrathiaheptacyclo[28.27.1.1^2,^5^5.1^2^1,^4^9.0^1^9,^2^4.0^2^6,^3^1.0^4^8,^5^3]hexacontane
• Synonyms: Thiacalix[4]-bis(crown-6); Cesium Ionophore III; 硫杂杯[4]-双(冠-6); 铯离子载体 III

Database IDs

• CAS Number: 388569-88-8
• MDL Number: MFCD16660407
• PubChem SID: 162251257
• PubChem CID: 71312401

CALCULATED PROPERTIES

• H Acceptors: 12
• H Donor: 0
• LogD (pH = 5.5): 4.522744
• LogD (pH = 7.4): 4.522744
• Log P: 4.522744
• Molar Refractivity: 242.6632 cm^3
• Polarizability: 97.32183 Å^3
• Polar Surface Area: 110.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: Selectophore™
• Empirical Formula (Hill Notation): C44H52O12S4

DETAILS

Sigma Aldrich - 01657

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