N-[2-(methanesulfonylsulfanyl)(2H4)ethyl]anthracene-9-carboxamide

• ChemBase ID: 163691
• Molecular Formular: C18H17NO3S2
• Molecular Mass: 359.46248
• Monoisotopic Mass: 359.06498541
• SMILES: c1ccc2c(c1)c(c1c(c2)cccc1)C(=O)NCCSS(=O)(=O)C
• Canonical SMILES: O=C(c1c2ccccc2cc2c1cccc2)NCCSS(=O)(=O)C
• InChI: InChI=1S/C18H17NO3S2/c1-24(21,22)23-11-10-19-18(20)17-15-8-4-2-6-13(15)12-14-7-3-5-9-16(14)17/h2-9,12H,10-11H2,1H3,(H,19,20)
• InChIKey: PXGKTEYJRHJSDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(methanesulfonylsulfanyl)(^2H₄)ethyl]anthracene-9-carboxamide
• IUPAC Traditional name: N-[2-(methanesulfonylsulfanyl)(^2H₄)ethyl]anthracene-9-carboxamide
• Synonyms: Methanesulfonothioic Acid S-[2-[(9-Anthracenylcarbonyl)amino]ethyl-d4] Ester; 9-Carboxyanthracene MTSEA Amide-d4

Database IDs

• PubChem SID: 162257826
• PubChem CID: 71314522

CALCULATED PROPERTIES

• Acid pKa: 15.850531
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5388203
• LogD (pH = 7.4): 2.5388205
• Log P: 2.5388205
• Molar Refractivity: 98.5876 cm^3
• Polarizability: 41.02472 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C177767

Labelled Anthracene MTS derivative. A special spin-marker.