pentafluorophenyl (3-chlorophenyl)methanesulfonate

• ChemBase ID: 40161
• Molecular Formular: C13H6ClF5O3S
• Molecular Mass: 372.694956
• Monoisotopic Mass: 371.96463383
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)OS(=O)(=O)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CS(=O)(=O)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C13H6ClF5O3S/c14-7-3-1-2-6(4-7)5-23(20,21)22-13-11(18)9(16)8(15)10(17)12(13)19/h1-4H,5H2
• InChIKey: HBIDYDWSCOTXFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl (3-chlorophenyl)methanesulfonate
• IUPAC Traditional name: pentafluorophenyl (3-chlorophenyl)methanesulfonate
• Synonyms: 2,3,4,5,6-Pentafluorophenyl (3-chlorophenyl)-methanesulfonate; 2,3,4,5,6-pentafluorophenyl (3-chlorophenyl)methanesulfonate; 2,3,4,5,6-Pentafluorophenyl (3-chlorophenyl)methanesulphonate

Database IDs

• MDL Number: MFCD05975140
• PubChem SID: 162044924
• PubChem CID: 2782921

CALCULATED PROPERTIES

• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2697625
• LogD (pH = 7.4): 4.2697625
• Log P: 4.2697625
• Molar Refractivity: 71.4146 cm^3
• Polarizability: 27.591024 Å^3

PROPERTIES

Physical Property

• Melting Point: 96 - 98 °C; 96-98°C

Safety Information

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

Product Information

• Purity: >95%