pentafluorophenyl 5-bromothiophene-2-sulfonate

• ChemBase ID: 41509
• Molecular Formular: C10H2BrF5O3S2
• Molecular Mass: 409.147096
• Monoisotopic Mass: 407.85488902
• SMILES: S(=O)(=O)(c1sc(cc1)Br)Oc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: Brc1ccc(s1)S(=O)(=O)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C10H2BrF5O3S2/c11-3-1-2-4(20-3)21(17,18)19-10-8(15)6(13)5(12)7(14)9(10)16/h1-2H
• InChIKey: ARONUGGUBQPRMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl 5-bromothiophene-2-sulfonate
• IUPAC Traditional name: pentafluorophenyl 5-bromothiophene-2-sulfonate
• Synonyms: 2,3,4,5,6-Pentafluorophenyl-5-bromo-2-thiophenesulphonate; 2,3,4,5,6-Pentafluorophenyl 5-bromo-2-thiophenesulfonate

Database IDs

• MDL Number: MFCD06659553
• PubChem SID: 162046272
• PubChem CID: 2783226

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.784768
• LogD (pH = 7.4): 4.784768
• Log P: 4.784768
• Molar Refractivity: 65.0708 cm^3
• Polarizability: 26.005905 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38 - 40 °C; 38-40°C

Safety Information

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

Product Information

• Purity: > 95%; >95%