pentafluorophenyl 5-bromo-4-methyl-1,3-thiazole-2-sulfonate

• ChemBase ID: 236566
• Molecular Formular: C10H3BrF5NO3S2
• Molecular Mass: 424.161736
• Monoisotopic Mass: 422.86578806
• SMILES: S(=O)(=O)(c1sc(c(n1)C)Br)Oc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: Fc1c(OS(=O)(=O)c2nc(c(s2)Br)C)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C10H3BrF5NO3S2/c1-2-9(11)21-10(17-2)22(18,19)20-8-6(15)4(13)3(12)5(14)7(8)16/h1H3
• InChIKey: YKPCWBNDEFDKDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl 5-bromo-4-methyl-1,3-thiazole-2-sulfonate
• IUPAC Traditional name: pentafluorophenyl 5-bromo-4-methyl-1,3-thiazole-2-sulfonate
• Synonyms: 2,3,4,5,6-pentafluorophenyl 5-bromo-4-methyl-1,3-thiazole-2-sulfonate

Database IDs

• MDL Number: MFCD22391915
• PubChem SID: 164292476
• PubChem CID: 71755736

CALCULATED PROPERTIES

• LogD (pH = 7.4): 4.3127427
• Log P: 4.3127427
• Molar Refractivity: 68.0783 cm^3
• Polarizability: 26.989204 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3127427

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.539

Product Information

• Purity: 95%