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

C14H10F12O3S — CID 562853

IUPAC2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)cc1
InChIInChI=1S/C14H10F12O3S/c1-7-2-4-8(5-3-7)30(27,28)29-6-10(17,18)12(21,22)14(25,26)13(23,24)11(19,20)9(15)16/h2-5,9H,6H2,1H3
InChIKeyOXJVZWUUXGCJLH-UHFFFAOYSA-N
MW486.27 g/mol
LogP5.14
Rot. Bonds9

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

2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 4-methylbenzenesulfonate (PubChem CID 562853) has the molecular formula C14H10F12O3S and a molecular weight of 486.27 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 4-methylbenzenesulfonate
PubChem CID562853
Molecular FormulaC14H10F12O3S
Molecular Weight486.27 g/mol
Exact Mass486.02
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)cc1
InChIInChI=1S/C14H10F12O3S/c1-7-2-4-8(5-3-7)30(27,28)29-6-10(17,18)12(21,22)14(25,26)13(23,24)11(19,20)9(15)16/h2-5,9H,6H2,1H3
InChIKeyOXJVZWUUXGCJLH-UHFFFAOYSA-N
XLogP5.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.27
LogP ≤ 55.14
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-dodecafluoroheptyl 4-methylbenzenesulfonate?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 4-methylbenzenesulfonate (CID 562853) is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 4-methylbenzenesulfonate?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 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)cc1.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 4-methylbenzenesulfonate?
The InChIKey is OXJVZWUUXGCJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F12O3S/c1-7-2-4-8(5-3-7)30(27,28)29-6-10(17,18)12(21,22)14(25,26)13(23,24)11(19,20)9(15)16/h2-5,9H,6H2,1H3.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 4-methylbenzenesulfonate?
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 4-methylbenzenesulfonate has a molecular weight of 486.27 g/mol, XLogP of 5.14, 9 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-dodecafluoroheptyl 4-methylbenzenesulfonate is sourced from PubChem (CID 562853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).