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

• ChemBase ID: 163689
• Molecular Formular: C18H17NO3S2
• Molecular Mass: 359.46248
• Monoisotopic Mass: 359.06498541
• SMILES: c1ccc2c(c1)cc1c(c2)ccc(c1)C(=O)NCCSS(=O)(=O)C
• Canonical SMILES: O=C(c1ccc2c(c1)cc1c(c2)cccc1)NCCSS(=O)(=O)C
• InChI: InChI=1S/C18H17NO3S2/c1-24(21,22)23-9-8-19-18(20)16-7-6-15-10-13-4-2-3-5-14(13)11-17(15)12-16/h2-7,10-12H,8-9H2,1H3,(H,19,20)
• InChIKey: JDQIUGACVGSHLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1159977-18-0
• PubChem SID: 162257824
• PubChem CID: 46780175

CALCULATED PROPERTIES

• Acid pKa: 15.012164
• 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: 41.018574 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C177760

Anthracene MTS derivative. A special spin-marker.