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Formula of 1h,1h-perfluorooctyl p-toluenesulfonate (C15H9F15O3S)

Identification of 1h,1h-perfluorooctyl p-toluenesulfonate Chemical Compound

2D chemical structure image of 1h,1h-perfluorooctyl p-toluenesulfonate
Chemical Formula C15H9F15O3S
Molecular Weight 554.27121 g/mol
IUPAC Name 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 4-methylbenzene-1-sulfonate
SMILES String Cc1ccc(cc1)S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI InChI=1S/C15H9F15O3S/c1-7-2-4-8(5-3-7)34(31,32)33-6-9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h2-5H,6H2,1H3
InChIKey OTZYGTLBGUNRBX-UHFFFAOYSA-N

Chemical Formula Description

The 1h,1h-perfluorooctyl p-toluenesulfonate molecule contains a total of 43 atom(s). There are 9 Hydrogen atom(s), 15 Carbon atom(s), 3 Oxygen atom(s), 1 Sulfur atom(s), and 15 Fluorine atom(s). A chemical formula of 1h,1h-perfluorooctyl p-toluenesulfonate can therefore be written as:

C15H9F15O3S

The chemical formula of 1h,1h-perfluorooctyl p-toluenesulfonate shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.

The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.

3D chemical structure image of 1h,1h-perfluorooctyl p-toluenesulfonate
Ball-and-stick model of 1h,1h-perfluorooctyl p-toluenesulfonate

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Additional Information for Identifying 1h,1h-perfluorooctyl p-toluenesulfonate Molecule


  • InChI (IUPAC International Chemical Identifier) information of 1h,1h-perfluorooctyl p-toluenesulfonate

    The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of 1h,1h-perfluorooctyl p-toluenesulfonate is:

    InChI=1S/C15H9F15O3S/c1-7-2-4-8(5-3-7)34(31,32)33-6-9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h2-5H,6H2,1H3

    It can provide a standard way to encode the molecular information of 1h,1h-perfluorooctyl p-toluenesulfonate to facilitate the search for the compound information in databases and on the web.

    The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of 1h,1h-perfluorooctyl p-toluenesulfonate is:

    InChIKey=OTZYGTLBGUNRBX-UHFFFAOYSA-N

    The InChIKey may allow easier web searches for 1h,1h-perfluorooctyl p-toluenesulfonate, but it needs to be linked to the full InChI to get back to the original structure of the 1h,1h-perfluorooctyl p-toluenesulfonate since the full standard InChI cannot be reconstructed from the InChIKey.

  • Other names (synonyms) or registry numbers of 1h,1h-perfluorooctyl p-toluenesulfonate

    The 1h,1h-perfluorooctyl p-toluenesulfonate compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of 1h,1h-perfluorooctyl p-toluenesulfonate including the registry numbers is given below, if available:

    • 1H,1H-PERFLUOROOCTYLP-TOLUENESULFONATE
    • MFCD04038349
    • 8357AD
    • 1H,1H-Pentadecafluorooctyl tosylate
    • ZX-AP006511
    • C15H9F15O3S
    • 1H,1H-Perfluorooctyl 4-toluenesulphonate
    • 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 4-methylbenzenesulfonate
    • 1h,1h-perfluorooctyl p-toluenesulfonate
    • 24962-65-0

1h,1h-perfluorooctyl p-toluenesulfonate Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of 1h,1h-perfluorooctyl p-toluenesulfonate?
C15H9F15O3S
How many atoms and what are they in the 1h,1h-perfluorooctyl p-toluenesulfonate structure?
43 atom(s) - 9 Hydrogen atom(s), 15 Carbon atom(s), 3 Oxygen atom(s), 1 Sulfur atom(s), and 15 Fluorine atom(s)
How many chemical bonds and what are they in the 1h,1h-perfluorooctyl p-toluenesulfonate structure?
43 bond(s) - 34 non-H bond(s), 8 multiple bond(s), 9 rotatable bond(s), 2 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), and 1 sulfonate(s) (thio-/dithio-)
What’s the molecular weight of 1h,1h-perfluorooctyl p-toluenesulfonate?
554.27121 g/mol
What’s the SMILES string of 1h,1h-perfluorooctyl p-toluenesulfonate?
Cc1ccc(cc1)S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
What’s the InChI of 1h,1h-perfluorooctyl p-toluenesulfonate?
InChI=1S/C15H9F15O3S/c1-7-2-4-8(5-3-7)34(31,32)33-6-9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h2-5H,6H2,1H3
What’s the InChIKey of 1h,1h-perfluorooctyl p-toluenesulfonate?
OTZYGTLBGUNRBX-UHFFFAOYSA-N

26 The contents of this page can freely be shared if cited as follows:
Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).

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