5-(2,3,4,5,6-pentafluorophenyl)pentyl 4-methylbenzenesulfonate

C18H17F5O3S — CID 163297734

IUPAC5-(2,3,4,5,6-pentafluorophenyl)pentyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C18H17F5O3S/c1-11-6-8-12(9-7-11)27(24,25)26-10-4-2-3-5-13-14(19)16(21)18(23)17(22)15(13)20/h6-9H,2-5,10H2,1H3
InChIKeySZNASPPELMKYSG-UHFFFAOYSA-N
MW408.39 g/mol
LogP4.81
Rot. Bonds8

About 5-(2,3,4,5,6-pentafluorophenyl)pentyl 4-methylbenzenesulfonate

5-(2,3,4,5,6-pentafluorophenyl)pentyl 4-methylbenzenesulfonate (PubChem CID 163297734) has the molecular formula C18H17F5O3S and a molecular weight of 408.39 g/mol. Its IUPAC name is 5-(2,3,4,5,6-pentafluorophenyl)pentyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name5-(2,3,4,5,6-pentafluorophenyl)pentyl 4-methylbenzenesulfonate
PubChem CID163297734
Molecular FormulaC18H17F5O3S
Molecular Weight408.39 g/mol
Exact Mass408.08
IUPAC Name5-(2,3,4,5,6-pentafluorophenyl)pentyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C18H17F5O3S/c1-11-6-8-12(9-7-11)27(24,25)26-10-4-2-3-5-13-14(19)16(21)18(23)17(22)15(13)20/h6-9H,2-5,10H2,1H3
InChIKeySZNASPPELMKYSG-UHFFFAOYSA-N
XLogP4.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Cyclohexyl p-toluenesulfonate
CID 13722
1H,1H,7H-Dodecafluoroheptyl toluene-4-sulphonate
CID 562853
Hexyl p-Toluenesulfonate
CID 220448
2,2,3,3-Tetrafluoropropyl 4-toluenesulfonate
CID 2060597
2,2,3,3,3-Pentafluoropropyl p-Toluenesulfonate
CID 2776017
Benzenesulfonic acid, 4-methyl-, dodecyl ester
CID 82417
1-Hexadecanol, 1-(4-methylbenzenesulfonate)
CID 80171
Pentyl toluene-4-sulphonate
CID 78195
2,3,4,5,6-Pentafluoro-benzenesulfonic acid 2-(4-sulfamoyl-phenyl)-ethyl ester
CID 10526660
6,6-Bis(4-fluorophenyl)-5-(4-methylsulfonylphenyl)hex-5-en-1-ol
CID 155568868
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl 4-methylbenzene-1-sulfonate
CID 299932
Phenethyl tosylate
CID 20522

Frequently Asked Questions

What is the IUPAC name of 5-(2,3,4,5,6-pentafluorophenyl)pentyl 4-methylbenzenesulfonate?
The IUPAC name of 5-(2,3,4,5,6-pentafluorophenyl)pentyl 4-methylbenzenesulfonate (CID 163297734) is 5-(2,3,4,5,6-pentafluorophenyl)pentyl 4-methylbenzenesulfonate.
What is the SMILES notation for 5-(2,3,4,5,6-pentafluorophenyl)pentyl 4-methylbenzenesulfonate?
The canonical SMILES for 5-(2,3,4,5,6-pentafluorophenyl)pentyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCCc2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of 5-(2,3,4,5,6-pentafluorophenyl)pentyl 4-methylbenzenesulfonate?
The InChIKey is SZNASPPELMKYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F5O3S/c1-11-6-8-12(9-7-11)27(24,25)26-10-4-2-3-5-13-14(19)16(21)18(23)17(22)15(13)20/h6-9H,2-5,10H2,1H3.
What are the key properties of 5-(2,3,4,5,6-pentafluorophenyl)pentyl 4-methylbenzenesulfonate?
5-(2,3,4,5,6-pentafluorophenyl)pentyl 4-methylbenzenesulfonate has a molecular weight of 408.39 g/mol, XLogP of 4.81, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3,4,5,6-pentafluorophenyl)pentyl 4-methylbenzenesulfonate is sourced from PubChem (CID 163297734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).