[(2R)-2-fluorooctyl] 4-methylbenzenesulfonate

C15H23FO3S — CID 54390883

IUPAC[(2R)-2-fluorooctyl] 4-methylbenzenesulfonate
SMILESCCCCCC[C@@H](F)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H23FO3S/c1-3-4-5-6-7-14(16)12-19-20(17,18)15-10-8-13(2)9-11-15/h8-11,14H,3-7,12H2,1-2H3/t14-/m1/s1
InChIKeyVGNXHEOZHHPMOT-CQSZACIVSA-N
MW302.41 g/mol
LogP4.01
Rot. Bonds9

About [(2R)-2-fluorooctyl] 4-methylbenzenesulfonate

[(2R)-2-fluorooctyl] 4-methylbenzenesulfonate (PubChem CID 54390883) has the molecular formula C15H23FO3S and a molecular weight of 302.41 g/mol. Its IUPAC name is [(2R)-2-fluorooctyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-2-fluorooctyl] 4-methylbenzenesulfonate
PubChem CID54390883
Molecular FormulaC15H23FO3S
Molecular Weight302.41 g/mol
Exact Mass302.14
IUPAC Name[(2R)-2-fluorooctyl] 4-methylbenzenesulfonate
SMILESCCCCCC[C@@H](F)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H23FO3S/c1-3-4-5-6-7-14(16)12-19-20(17,18)15-10-8-13(2)9-11-15/h8-11,14H,3-7,12H2,1-2H3/t14-/m1/s1
InChIKeyVGNXHEOZHHPMOT-CQSZACIVSA-N
XLogP4.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 54.01
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
Sodium 4-octylbenzene sulfonate
CID 23670838
Isobutyl p-toluenesulfonate
CID 310590
Sodium 4-ethylbenzenesulfonate
CID 23675352

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-fluorooctyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-2-fluorooctyl] 4-methylbenzenesulfonate (CID 54390883) is [(2R)-2-fluorooctyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-2-fluorooctyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-2-fluorooctyl] 4-methylbenzenesulfonate is CCCCCC[C@@H](F)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R)-2-fluorooctyl] 4-methylbenzenesulfonate?
The InChIKey is VGNXHEOZHHPMOT-CQSZACIVSA-N. The full InChI is InChI=1S/C15H23FO3S/c1-3-4-5-6-7-14(16)12-19-20(17,18)15-10-8-13(2)9-11-15/h8-11,14H,3-7,12H2,1-2H3/t14-/m1/s1.
What are the key properties of [(2R)-2-fluorooctyl] 4-methylbenzenesulfonate?
[(2R)-2-fluorooctyl] 4-methylbenzenesulfonate has a molecular weight of 302.41 g/mol, XLogP of 4.01, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-fluorooctyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 54390883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).