octadecyl 2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoate

• ChemBase ID: 158501
• Molecular Formular: C38H48O5
• Molecular Mass: 584.78472
• Monoisotopic Mass: 584.35017464
• SMILES: CCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1c1c2ccc(cc2oc2cc(=O)ccc12)O
• Canonical SMILES: CCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1c1c2ccc(=O)cc2oc2c1ccc(c2)O
• InChI: InChI=1S/C38H48O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-42-38(41)32-21-18-17-20-31(32)37-33-24-22-29(39)27-35(33)43-36-28-30(40)23-25-34(36)37/h17-18,20-25,27-28,39H,2-16,19,26H2,1H3
• InChIKey: UDHKRSZNYLYOEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octadecyl 2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoate
• IUPAC Traditional name: octadecyl 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
• Synonyms: ETH 7061; Fluorescein octadecyl ester; Chromoionophore XI; 荧光素十八烷基酯; 生色离子载体 XI

Database IDs

• CAS Number: 138833-46-2
• MDL Number: MFCD00467709
• Beilstein Number: 6626911
• PubChem SID: 24856427; 162252637
• PubChem CID: 5179133

CALCULATED PROPERTIES

• Acid pKa: 6.4185195
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 10.856386
• LogD (pH = 7.4): 9.907526
• Log P: 10.906751
• Molar Refractivity: 186.4693 cm^3
• Polarizability: 67.79376 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 19
• 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): C38H48O5

DETAILS

Sigma Aldrich - 27102

General description
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Other Notes
Chromoionophore in chloride-selective optodes1; Ionophore used in an alcohol-selective electrode2; Lipophilic pH indicator3
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH