2,5-bis(2,2,2-trifluoroethoxy)benzene-1-sulfonyl chloride

• ChemBase ID: 6477
• Molecular Formular: C10H7ClF6O4S
• Molecular Mass: 372.6685992
• Monoisotopic Mass: 371.9657767
• SMILES: c1c(ccc(c1S(=O)(=O)Cl)OCC(F)(F)F)OCC(F)(F)F
• Canonical SMILES: FC(COc1ccc(c(c1)S(=O)(=O)Cl)OCC(F)(F)F)(F)F
• InChI: InChI=1S/C10H7ClF6O4S/c11-22(18,19)8-3-6(20-4-9(12,13)14)1-2-7(8)21-5-10(15,16)17/h1-3H,4-5H2
• InChIKey: UCHAULDYIPVTOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-bis(2,2,2-trifluoroethoxy)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonyl chloride
• Synonyms: 2,5-Bis(2,2,2-trifluoroethoxy)benzenesulfonyl chloride; 2,5-Bis(2,2,2-trifluoroethoxy)benzenesulphonyl chloride, tech.; 2,5-di(2,2,2-trifluoroethoxy)benzene-1-sulfonyl chloride

Database IDs

• CAS Number: 152457-95-9
• MDL Number: MFCD00052841
• PubChem SID: 160969784
• PubChem CID: 2736077

CALCULATED PROPERTIES

• Acid pKa: 19.557043
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5143988
• LogD (pH = 7.4): 3.5143988
• Log P: 3.5143988
• Molar Refractivity: 64.0788 cm^3
• Polarizability: 24.68766 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-52°C

Safety Information

• Storage Warning: Corrosive; MOISTURE SENSITIVE, CORROSIVE
• TSCA Listed: false

Product Information

• Purity: 90%; 97%