2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 4-methylbenzenesulfonate

C14H9F13O3S — CID 4983457

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=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
InChIKeyOHRRWZZYRZXFNZ-UHFFFAOYSA-N
MW504.26 g/mol
LogP5.44
Rot. Bonds8

About 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 4-methylbenzenesulfonate

2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 4-methylbenzenesulfonate (PubChem CID 4983457) has the molecular formula C14H9F13O3S and a molecular weight of 504.26 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 4-methylbenzenesulfonate
PubChem CID4983457
Molecular FormulaC14H9F13O3S
Molecular Weight504.26 g/mol
Exact Mass504.01
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=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
InChIKeyOHRRWZZYRZXFNZ-UHFFFAOYSA-N
XLogP5.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.26
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 4-methylbenzenesulfonate?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 4-methylbenzenesulfonate (CID 4983457) is 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 4-methylbenzenesulfonate?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 4-methylbenzenesulfonate?
The InChIKey is OHRRWZZYRZXFNZ-UHFFFAOYSA-N. The full InChI is 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.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 4-methylbenzenesulfonate?
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 4-methylbenzenesulfonate has a molecular weight of 504.26 g/mol, XLogP of 5.44, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 4-methylbenzenesulfonate is sourced from PubChem (CID 4983457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).