2,6-di-tert-butyl-4-({2-[(3,5-di-tert-butyl-4-hydroxyphenyl)sulfanyl](1,2,3-13C3)propan-2-yl}sulfanyl)phenol

• ChemBase ID: 142574
• Molecular Formular: C31H48O2S2
• Molecular Mass: 519.81958451
• Monoisotopic Mass: 519.31963729
• SMILES: CC(C)(C)c1cc(cc(c1O)C(C)(C)C)S[13C]([13CH3])([13CH3])Sc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
• Canonical SMILES: [13CH3][13C](Sc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)(Sc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)[13CH3]
• InChI: InChI=1S/C31H48O2S2/c1-27(2,3)21-15-19(16-22(25(21)32)28(4,5)6)34-31(13,14)35-20-17-23(29(7,8)9)26(33)24(18-20)30(10,11)12/h15-18,32-33H,1-14H3/i13+1,14+1,31+1
• InChIKey: FYPMFJGVHOHGLL-DGVNISHSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-di-tert-butyl-4-({2-[(3,5-di-tert-butyl-4-hydroxyphenyl)sulfanyl](1,2,3-^1^3C₃)propan-2-yl}sulfanyl)phenol
• IUPAC Traditional name: 2,6-di-tert-butyl-4-({2-[(3,5-di-tert-butyl-4-hydroxyphenyl)sulfanyl](1,2,3-^1^3C₃)propan-2-yl}sulfanyl)phenol
• Synonyms: Probucol-propanyl-13C3; 普罗布考-丙酰基-13C3

Database IDs

• MDL Number: MFCD11656123
• PubChem SID: 162236801
• PubChem CID: 53442249

CALCULATED PROPERTIES

• Acid pKa: 10.290911
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 10.569517
• LogD (pH = 7.4): 10.568969
• Log P: 10.569524
• Molar Refractivity: 159.259 cm^3
• Polarizability: 61.9502 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Mass Shift: M+3

Safety Information

• German water hazard class: 2
• Storage Temperature: -20°C

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 519.79 by atom % calculation
• Empirical Formula (Hill Notation): 13C3C28H48O2S2

DETAILS

Sigma Aldrich - 705802

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.