6,6-difluorohexyl 4-methylbenzenesulfonate

C13H18F2O3S — CID 57191649

IUPAC6,6-difluorohexyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCC(F)F)cc1
InChIInChI=1S/C13H18F2O3S/c1-11-6-8-12(9-7-11)19(16,17)18-10-4-2-3-5-13(14)15/h6-9,13H,2-5,10H2,1H3
InChIKeyWYKZAPXOZBYRNG-UHFFFAOYSA-N
MW292.35 g/mol
LogP3.53
Rot. Bonds8

About 6,6-difluorohexyl 4-methylbenzenesulfonate

6,6-difluorohexyl 4-methylbenzenesulfonate (PubChem CID 57191649) has the molecular formula C13H18F2O3S and a molecular weight of 292.35 g/mol. Its IUPAC name is 6,6-difluorohexyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name6,6-difluorohexyl 4-methylbenzenesulfonate
PubChem CID57191649
Molecular FormulaC13H18F2O3S
Molecular Weight292.35 g/mol
Exact Mass292.09
IUPAC Name6,6-difluorohexyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCC(F)F)cc1
InChIInChI=1S/C13H18F2O3S/c1-11-6-8-12(9-7-11)19(16,17)18-10-4-2-3-5-13(14)15/h6-9,13H,2-5,10H2,1H3
InChIKeyWYKZAPXOZBYRNG-UHFFFAOYSA-N
XLogP3.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 6,6-difluorohexyl 4-methylbenzenesulfonate?
The IUPAC name of 6,6-difluorohexyl 4-methylbenzenesulfonate (CID 57191649) is 6,6-difluorohexyl 4-methylbenzenesulfonate.
What is the SMILES notation for 6,6-difluorohexyl 4-methylbenzenesulfonate?
The canonical SMILES for 6,6-difluorohexyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCCC(F)F)cc1.
What is the InChIKey of 6,6-difluorohexyl 4-methylbenzenesulfonate?
The InChIKey is WYKZAPXOZBYRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2O3S/c1-11-6-8-12(9-7-11)19(16,17)18-10-4-2-3-5-13(14)15/h6-9,13H,2-5,10H2,1H3.
What are the key properties of 6,6-difluorohexyl 4-methylbenzenesulfonate?
6,6-difluorohexyl 4-methylbenzenesulfonate has a molecular weight of 292.35 g/mol, XLogP of 3.53, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-difluorohexyl 4-methylbenzenesulfonate is sourced from PubChem (CID 57191649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).