pentafluorophenyl 5-chloro-2-methoxybenzene-1-sulfonate

• ChemBase ID: 40347
• Molecular Formular: C13H6ClF5O4S
• Molecular Mass: 388.694356
• Monoisotopic Mass: 387.95954845
• SMILES: S(=O)(=O)(c1cc(ccc1OC)Cl)Oc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)Oc1c(F)c(F)c(c(c1F)F)F)Cl
• InChI: InChI=1S/C13H6ClF5O4S/c1-22-6-3-2-5(14)4-7(6)24(20,21)23-13-11(18)9(16)8(15)10(17)12(13)19/h2-4H,1H3
• InChIKey: QASVWBQILVSTDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl 5-chloro-2-methoxybenzene-1-sulfonate
• IUPAC Traditional name: pentafluorophenyl 5-chloro-2-methoxybenzenesulfonate
• Synonyms: 2,3,4,5,6-Pentafluorophenyl 5-chloro-2-methoxybenzenesulphonate; 2,3,4,5,6-Pentafluorophenyl 5-chloro-2-methoxybenzenesulfonate

Database IDs

• MDL Number: MFCD05975152
• PubChem SID: 162045110
• PubChem CID: 2783120

CALCULATED PROPERTIES

• Log P: 4.3499546
• Molar Refractivity: 73.2904 cm^3
• Polarizability: 28.347187 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3499546
• LogD (pH = 7.4): 4.3499546

PROPERTIES

Physical Property

• Melting Point: 129 - 131 °C; 129-131°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%