[5,5,5-trifluoro-3-(trifluoromethyl)pentyl] 4-methylbenzenesulfonate

C13H14F6O3S — CID 154708372

IUPAC[5,5,5-trifluoro-3-(trifluoromethyl)pentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC(CC(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C13H14F6O3S/c1-9-2-4-11(5-3-9)23(20,21)22-7-6-10(13(17,18)19)8-12(14,15)16/h2-5,10H,6-8H2,1H3
InChIKeyMBHMXLZMRKUFSE-UHFFFAOYSA-N
MW364.31 g/mol
LogP4.22
Rot. Bonds6

About [5,5,5-trifluoro-3-(trifluoromethyl)pentyl] 4-methylbenzenesulfonate

[5,5,5-trifluoro-3-(trifluoromethyl)pentyl] 4-methylbenzenesulfonate (PubChem CID 154708372) has the molecular formula C13H14F6O3S and a molecular weight of 364.31 g/mol. Its IUPAC name is [5,5,5-trifluoro-3-(trifluoromethyl)pentyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[5,5,5-trifluoro-3-(trifluoromethyl)pentyl] 4-methylbenzenesulfonate
PubChem CID154708372
Molecular FormulaC13H14F6O3S
Molecular Weight364.31 g/mol
Exact Mass364.06
IUPAC Name[5,5,5-trifluoro-3-(trifluoromethyl)pentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC(CC(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C13H14F6O3S/c1-9-2-4-11(5-3-9)23(20,21)22-7-6-10(13(17,18)19)8-12(14,15)16/h2-5,10H,6-8H2,1H3
InChIKeyMBHMXLZMRKUFSE-UHFFFAOYSA-N
XLogP4.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl p-toluenesulfonate
CID 6645
Ethyl p-methylbenzenesulfonate
CID 6638
Butyl-p-toluenesulfonate
CID 13066
p-Toluenesulfonic acid, 2-propynyl ester
CID 22547
Propyl p-toluenesulfonate
CID 69035
Cyclohexyl p-toluenesulfonate
CID 13722
1H,1H,7H-Dodecafluoroheptyl toluene-4-sulphonate
CID 562853
2-Pentanol, 2-(4-methylbenzenesulfonate)
CID 99753
Isopropyl tosylate
CID 598985
Isobutyl p-toluenesulfonate
CID 310590
2-Propanol, 1,1,1,3,3,3-hexafluoro-, 2-(4-methylbenzenesulfonate)
CID 98916
1-Hexadecanol, 1-(4-methylbenzenesulfonate)
CID 80171

Frequently Asked Questions

What is the IUPAC name of [5,5,5-trifluoro-3-(trifluoromethyl)pentyl] 4-methylbenzenesulfonate?
The IUPAC name of [5,5,5-trifluoro-3-(trifluoromethyl)pentyl] 4-methylbenzenesulfonate (CID 154708372) is [5,5,5-trifluoro-3-(trifluoromethyl)pentyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [5,5,5-trifluoro-3-(trifluoromethyl)pentyl] 4-methylbenzenesulfonate?
The canonical SMILES for [5,5,5-trifluoro-3-(trifluoromethyl)pentyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCC(CC(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of [5,5,5-trifluoro-3-(trifluoromethyl)pentyl] 4-methylbenzenesulfonate?
The InChIKey is MBHMXLZMRKUFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F6O3S/c1-9-2-4-11(5-3-9)23(20,21)22-7-6-10(13(17,18)19)8-12(14,15)16/h2-5,10H,6-8H2,1H3.
What are the key properties of [5,5,5-trifluoro-3-(trifluoromethyl)pentyl] 4-methylbenzenesulfonate?
[5,5,5-trifluoro-3-(trifluoromethyl)pentyl] 4-methylbenzenesulfonate has a molecular weight of 364.31 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5,5-trifluoro-3-(trifluoromethyl)pentyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 154708372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).