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

• ChemBase ID: 236640
• Molecular Formular: C10H4F5NO3S2
• Molecular Mass: 345.265676
• Monoisotopic Mass: 344.95527609
• SMILES: S(=O)(=O)(c1nc(cs1)C)Oc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: Cc1csc(n1)S(=O)(=O)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C10H4F5NO3S2/c1-3-2-20-10(16-3)21(17,18)19-9-7(14)5(12)4(11)6(13)8(9)15/h2H,1H3
• InChIKey: AEVLNSYJKMQNMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22391917
• PubChem SID: 164292550
• PubChem CID: 71755751

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3779943
• LogD (pH = 7.4): 3.3779943
• Log P: 3.3779943
• Molar Refractivity: 61.2956 cm^3
• Polarizability: 23.719685 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.658

Product Information

• Purity: 95%