2-fluorodecyl 4-methylbenzenesulfonate

C17H27FO3S — CID 18945858

IUPAC2-fluorodecyl 4-methylbenzenesulfonate
SMILESCCCCCCCCC(F)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H27FO3S/c1-3-4-5-6-7-8-9-16(18)14-21-22(19,20)17-12-10-15(2)11-13-17/h10-13,16H,3-9,14H2,1-2H3
InChIKeyVKTKDEVNYHXHAJ-UHFFFAOYSA-N
MW330.46 g/mol
LogP4.79
Rot. Bonds11

About 2-fluorodecyl 4-methylbenzenesulfonate

2-fluorodecyl 4-methylbenzenesulfonate (PubChem CID 18945858) has the molecular formula C17H27FO3S and a molecular weight of 330.46 g/mol. Its IUPAC name is 2-fluorodecyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-fluorodecyl 4-methylbenzenesulfonate
PubChem CID18945858
Molecular FormulaC17H27FO3S
Molecular Weight330.46 g/mol
Exact Mass330.17
IUPAC Name2-fluorodecyl 4-methylbenzenesulfonate
SMILESCCCCCCCCC(F)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H27FO3S/c1-3-4-5-6-7-8-9-16(18)14-21-22(19,20)17-12-10-15(2)11-13-17/h10-13,16H,3-9,14H2,1-2H3
InChIKeyVKTKDEVNYHXHAJ-UHFFFAOYSA-N
XLogP4.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 54.79
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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Frequently Asked Questions

What is the IUPAC name of 2-fluorodecyl 4-methylbenzenesulfonate?
The IUPAC name of 2-fluorodecyl 4-methylbenzenesulfonate (CID 18945858) is 2-fluorodecyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-fluorodecyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-fluorodecyl 4-methylbenzenesulfonate is CCCCCCCCC(F)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-fluorodecyl 4-methylbenzenesulfonate?
The InChIKey is VKTKDEVNYHXHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FO3S/c1-3-4-5-6-7-8-9-16(18)14-21-22(19,20)17-12-10-15(2)11-13-17/h10-13,16H,3-9,14H2,1-2H3.
What are the key properties of 2-fluorodecyl 4-methylbenzenesulfonate?
2-fluorodecyl 4-methylbenzenesulfonate has a molecular weight of 330.46 g/mol, XLogP of 4.79, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluorodecyl 4-methylbenzenesulfonate is sourced from PubChem (CID 18945858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).