N-[2-(methanesulfonylsulfanyl)ethyl]-2-(7-methoxy-2-oxo-2H-chromen-4-yl)acetamide

• ChemBase ID: 153165
• Molecular Formular: C15H17NO6S2
• Molecular Mass: 371.42858
• Monoisotopic Mass: 371.04972927
• SMILES: COc1ccc2c(cc(=O)oc2c1)CC(=O)NCCSS(=O)(=O)C
• Canonical SMILES: COc1ccc2c(c1)oc(=O)cc2CC(=O)NCCSS(=O)(=O)C
• InChI: InChI=1S/C15H17NO6S2/c1-21-11-3-4-12-10(8-15(18)22-13(12)9-11)7-14(17)16-5-6-23-24(2,19)20/h3-4,8-9H,5-7H2,1-2H3,(H,16,17)
• InChIKey: BOKNGTDPEVTTTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(methanesulfonylsulfanyl)ethyl]-2-(7-methoxy-2-oxo-2H-chromen-4-yl)acetamide
• IUPAC Traditional name: N-[2-(methanesulfonylsulfanyl)ethyl]-2-(7-methoxy-2-oxochromen-4-yl)acetamide
• Synonyms: MTS-EMCA; N-[2-Methanethiosulfonylethyl]-7-methoxycoumarin-4-acetamide

Database IDs

• PubChem SID: 162247304
• PubChem CID: 71311603

CALCULATED PROPERTIES

• Acid pKa: 14.627915
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.0215519
• LogD (pH = 7.4): -0.02155189
• Log P: -0.021551866
• Molar Refractivity: 90.9332 cm^3
• Polarizability: 36.04169 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Fluorescence: λex 326 nm; λem 389 nm in 0.1 M phosphate pH 7.0

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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

• Suitability: corresponds for coupling to thiols
• Empirical Formula (Hill Notation): C15H17NO6S2