pentafluorophenyl 2-{4-methyl-4H,6H,7H-thieno[3,2-c]pyran-4-yl}acetate

• ChemBase ID: 100268
• Molecular Formular: C16H11F5O3S
• Molecular Mass: 378.313756
• Monoisotopic Mass: 378.03490631
• SMILES: s1ccc2c1CCOC2(C)CC(=O)Oc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: O=C(CC1(C)OCCc2c1ccs2)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C16H11F5O3S/c1-16(7-3-5-25-8(7)2-4-23-16)6-9(22)24-15-13(20)11(18)10(17)12(19)14(15)21/h3,5H,2,4,6H2,1H3
• InChIKey: BUMVUDPJNUNDAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl 2-{4-methyl-4H,6H,7H-thieno[3,2-c]pyran-4-yl}acetate
• IUPAC Traditional name: pentafluorophenyl 2-{4-methyl-6H,7H-thieno[3,2-c]pyran-4-yl}acetate
• Synonyms: pentafluorophenyl (4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)acetate; Pentafluorophenyl (6,7-dihydro-4-methyl-4H-thieno[3,2-c]pyran-4-yl)acetate 97%

Database IDs

• CAS Number: 916766-89-7
• MDL Number: MFCD09817505
• PubChem SID: 162086909
• PubChem CID: 24229642

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3744946
• LogD (pH = 7.4): 4.3744946
• Log P: 4.3744946
• Molar Refractivity: 78.6561 cm^3
• Polarizability: 29.266758 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%