10-methyl-9-(phenoxycarbonyl)acridin-10-ium O-(fluorosulfonyl)oxidanidolate

• ChemBase ID: 155827
• Molecular Formular: C21H16FNO5S
• Molecular Mass: 413.4188432
• Monoisotopic Mass: 413.07332184
• SMILES: C[n+]1c2ccccc2c(c2c1cccc2)C(=O)Oc1ccccc1.[O-]S(=O)(=O)F
• Canonical SMILES: [O-]S(=O)(=O)F.O=C(c1c2ccccc2[n+](c2c1cccc2)C)Oc1ccccc1
• InChI: InChI=1S/C21H16NO2.FHO3S/c1-22-18-13-7-5-11-16(18)20(17-12-6-8-14-19(17)22)21(23)24-15-9-3-2-4-10-15;1-5(2,3)4/h2-14H,1H3;(H,2,3,4)/q+1;/p-1
• InChIKey: DMGQABMILTYHNY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-methyl-9-(phenoxycarbonyl)acridin-10-ium O-(fluorosulfonyl)oxidanidolate
• IUPAC Traditional name: 10-methyl-9-(phenoxycarbonyl)acridin-10-ium O-(fluorosulfonyl)oxidanidolate
• Synonyms: 10-Methyl-9-(phenoxycarbonyl)acridinium fluorosulfonate

Database IDs

• CAS Number: 149300-54-9
• MDL Number: MFCD01320487
• PubChem SID: 24885694; 162249965
• PubChem CID: 16218376

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.5113962
• LogD (pH = 7.4): 0.5113962
• Log P: 0.5113962
• Molar Refractivity: 94.5148 cm^3
• Polarizability: 38.76912 Å^3
• Polar Surface Area: 30.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥90% (HPLC)
• Empirical Formula (Hill Notation): C21H16FNO5S

DETAILS

Sigma Aldrich - 68617

Other Notes
Acridinium ester for chemiluminescent immunoassay1