3,3,4,4,5,5,6,6,6-nonafluorohexyl 4-methylbenzenesulfonate

C13H11F9O3S — CID 86642966

IUPAC3,3,4,4,5,5,6,6,6-nonafluorohexyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C13H11F9O3S/c1-8-2-4-9(5-3-8)26(23,24)25-7-6-10(14,15)11(16,17)12(18,19)13(20,21)22/h2-5H,6-7H2,1H3
InChIKeyBWEHYGNVCKYQCH-UHFFFAOYSA-N
MW418.28 g/mol
LogP4.56
Rot. Bonds7

About 3,3,4,4,5,5,6,6,6-nonafluorohexyl 4-methylbenzenesulfonate

3,3,4,4,5,5,6,6,6-nonafluorohexyl 4-methylbenzenesulfonate (PubChem CID 86642966) has the molecular formula C13H11F9O3S and a molecular weight of 418.28 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,6-nonafluorohexyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,6-nonafluorohexyl 4-methylbenzenesulfonate
PubChem CID86642966
Molecular FormulaC13H11F9O3S
Molecular Weight418.28 g/mol
Exact Mass418.03
IUPAC Name3,3,4,4,5,5,6,6,6-nonafluorohexyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C13H11F9O3S/c1-8-2-4-9(5-3-8)26(23,24)25-7-6-10(14,15)11(16,17)12(18,19)13(20,21)22/h2-5H,6-7H2,1H3
InChIKeyBWEHYGNVCKYQCH-UHFFFAOYSA-N
XLogP4.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.28
LogP ≤ 54.56
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 3,3,4,4,5,5,6,6,6-nonafluorohexyl 4-methylbenzenesulfonate?
The IUPAC name of 3,3,4,4,5,5,6,6,6-nonafluorohexyl 4-methylbenzenesulfonate (CID 86642966) is 3,3,4,4,5,5,6,6,6-nonafluorohexyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,6-nonafluorohexyl 4-methylbenzenesulfonate?
The canonical SMILES for 3,3,4,4,5,5,6,6,6-nonafluorohexyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 3,3,4,4,5,5,6,6,6-nonafluorohexyl 4-methylbenzenesulfonate?
The InChIKey is BWEHYGNVCKYQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F9O3S/c1-8-2-4-9(5-3-8)26(23,24)25-7-6-10(14,15)11(16,17)12(18,19)13(20,21)22/h2-5H,6-7H2,1H3.
What are the key properties of 3,3,4,4,5,5,6,6,6-nonafluorohexyl 4-methylbenzenesulfonate?
3,3,4,4,5,5,6,6,6-nonafluorohexyl 4-methylbenzenesulfonate has a molecular weight of 418.28 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,6-nonafluorohexyl 4-methylbenzenesulfonate is sourced from PubChem (CID 86642966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).