5,5,6,6,6-pentafluorohexyl 4-methylbenzenesulfonate

C13H15F5O3S — CID 139711244

IUPAC5,5,6,6,6-pentafluorohexyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C13H15F5O3S/c1-10-4-6-11(7-5-10)22(19,20)21-9-3-2-8-12(14,15)13(16,17)18/h4-7H,2-3,8-9H2,1H3
InChIKeyZLVNLISJEXONKV-UHFFFAOYSA-N
MW346.32 g/mol
LogP4.07
Rot. Bonds7

About 5,5,6,6,6-pentafluorohexyl 4-methylbenzenesulfonate

5,5,6,6,6-pentafluorohexyl 4-methylbenzenesulfonate (PubChem CID 139711244) has the molecular formula C13H15F5O3S and a molecular weight of 346.32 g/mol. Its IUPAC name is 5,5,6,6,6-pentafluorohexyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name5,5,6,6,6-pentafluorohexyl 4-methylbenzenesulfonate
PubChem CID139711244
Molecular FormulaC13H15F5O3S
Molecular Weight346.32 g/mol
Exact Mass346.07
IUPAC Name5,5,6,6,6-pentafluorohexyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C13H15F5O3S/c1-10-4-6-11(7-5-10)22(19,20)21-9-3-2-8-12(14,15)13(16,17)18/h4-7H,2-3,8-9H2,1H3
InChIKeyZLVNLISJEXONKV-UHFFFAOYSA-N
XLogP4.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.32
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentadecafluorotridecyl 4-methylbenzenesulfonate
CID 150363489
(5-ethyl-5-methylheptyl) 4-methylbenzenesulfonate
CID 20578043
[5,5-difluoro-5-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]pentyl] 4-methylbenzenesulfonate
CID 18995379
CID 59014857
CID 59014857
(11,11,11-trifluoro-8-oxoundecyl) 4-methylbenzenesulfonate
CID 90276509
5-[(2-methylpropan-2-yl)oxy]pentyl 4-methylbenzenesulfonate
CID 21424144
3-iodopropyl 4-methylbenzenesulfonate
CID 15153847
7-cyclohexylheptyl 4-methylbenzenesulfonate
CID 134943584
trimethyl-[8-(4-methylphenyl)sulfonyloxyoctyl]azanium
CID 131715731
[3-methoxy-3-methyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
CID 146296864
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
ditert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentyl]propanedioate
CID 66553913

Frequently Asked Questions

What is the IUPAC name of 5,5,6,6,6-pentafluorohexyl 4-methylbenzenesulfonate?
The IUPAC name of 5,5,6,6,6-pentafluorohexyl 4-methylbenzenesulfonate (CID 139711244) is 5,5,6,6,6-pentafluorohexyl 4-methylbenzenesulfonate.
What is the SMILES notation for 5,5,6,6,6-pentafluorohexyl 4-methylbenzenesulfonate?
The canonical SMILES for 5,5,6,6,6-pentafluorohexyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCC(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 5,5,6,6,6-pentafluorohexyl 4-methylbenzenesulfonate?
The InChIKey is ZLVNLISJEXONKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F5O3S/c1-10-4-6-11(7-5-10)22(19,20)21-9-3-2-8-12(14,15)13(16,17)18/h4-7H,2-3,8-9H2,1H3.
What are the key properties of 5,5,6,6,6-pentafluorohexyl 4-methylbenzenesulfonate?
5,5,6,6,6-pentafluorohexyl 4-methylbenzenesulfonate has a molecular weight of 346.32 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6,6,6-pentafluorohexyl 4-methylbenzenesulfonate is sourced from PubChem (CID 139711244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).