2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 12079
• Molecular Formular: C14H9F13O3S
• Molecular Mass: 504.2637016
• Monoisotopic Mass: 504.00648201
• SMILES: FC(C(C(C(C(C(COS(=O)(=O)c1ccc(cc1)C)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(COS(=O)(=O)c1ccc(cc1)C)F
• InChI: InChI=1S/C14H9F13O3S/c1-7-2-4-8(5-3-7)31(28,29)30-6-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h2-5H,6H2,1H3
• InChIKey: OHRRWZZYRZXFNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 4-methylbenzenesulfonate
• Synonyms: 1H,1H-Perfluoroheptyl p-toluenesulfonate

Database IDs

• CAS Number: 216144-94-4
• MDL Number: MFCD04038337
• PubChem SID: 160975386
• PubChem CID: 4983457

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.5038443
• LogD (pH = 7.4): 6.5038443
• Log P: 6.5038443
• Molar Refractivity: 74.9941 cm^3
• Polarizability: 28.961042 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%