(2,6-dimethylphenyl) 2-fluorobenzenesulfonate

C14H13FO3S — CID 78786953

IUPAC(2,6-dimethylphenyl) 2-fluorobenzenesulfonate
SMILESCc1cccc(C)c1OS(=O)(=O)c1ccccc1F
InChIInChI=1S/C14H13FO3S/c1-10-6-5-7-11(2)14(10)18-19(16,17)13-9-4-3-8-12(13)15/h3-9H,1-2H3
InChIKeyXQYSAUDQYRAYNG-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.21
Rot. Bonds3

About (2,6-dimethylphenyl) 2-fluorobenzenesulfonate

(2,6-dimethylphenyl) 2-fluorobenzenesulfonate (PubChem CID 78786953) has the molecular formula C14H13FO3S and a molecular weight of 280.32 g/mol. Its IUPAC name is (2,6-dimethylphenyl) 2-fluorobenzenesulfonate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) 2-fluorobenzenesulfonate
PubChem CID78786953
Molecular FormulaC14H13FO3S
Molecular Weight280.32 g/mol
Exact Mass280.06
IUPAC Name(2,6-dimethylphenyl) 2-fluorobenzenesulfonate
SMILESCc1cccc(C)c1OS(=O)(=O)c1ccccc1F
InChIInChI=1S/C14H13FO3S/c1-10-6-5-7-11(2)14(10)18-19(16,17)13-9-4-3-8-12(13)15/h3-9H,1-2H3
InChIKeyXQYSAUDQYRAYNG-UHFFFAOYSA-N
XLogP3.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.21
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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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) 2-fluorobenzenesulfonate?
The IUPAC name of (2,6-dimethylphenyl) 2-fluorobenzenesulfonate (CID 78786953) is (2,6-dimethylphenyl) 2-fluorobenzenesulfonate.
What is the SMILES notation for (2,6-dimethylphenyl) 2-fluorobenzenesulfonate?
The canonical SMILES for (2,6-dimethylphenyl) 2-fluorobenzenesulfonate is Cc1cccc(C)c1OS(=O)(=O)c1ccccc1F.
What is the InChIKey of (2,6-dimethylphenyl) 2-fluorobenzenesulfonate?
The InChIKey is XQYSAUDQYRAYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FO3S/c1-10-6-5-7-11(2)14(10)18-19(16,17)13-9-4-3-8-12(13)15/h3-9H,1-2H3.
What are the key properties of (2,6-dimethylphenyl) 2-fluorobenzenesulfonate?
(2,6-dimethylphenyl) 2-fluorobenzenesulfonate has a molecular weight of 280.32 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) 2-fluorobenzenesulfonate is sourced from PubChem (CID 78786953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).