[2,2-difluoro-1-(4-fluorophenyl)ethenyl] 4-methylbenzenesulfonate

C15H11F3O3S — CID 102261046

IUPAC[2,2-difluoro-1-(4-fluorophenyl)ethenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(=C(F)F)c2ccc(F)cc2)cc1
InChIInChI=1S/C15H11F3O3S/c1-10-2-8-13(9-3-10)22(19,20)21-14(15(17)18)11-4-6-12(16)7-5-11/h2-9H,1H3
InChIKeyDJEHYHOOBVHGJF-UHFFFAOYSA-N
MW328.31 g/mol
LogP4.10
Rot. Bonds4

About [2,2-difluoro-1-(4-fluorophenyl)ethenyl] 4-methylbenzenesulfonate

[2,2-difluoro-1-(4-fluorophenyl)ethenyl] 4-methylbenzenesulfonate (PubChem CID 102261046) has the molecular formula C15H11F3O3S and a molecular weight of 328.31 g/mol. Its IUPAC name is [2,2-difluoro-1-(4-fluorophenyl)ethenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2,2-difluoro-1-(4-fluorophenyl)ethenyl] 4-methylbenzenesulfonate
PubChem CID102261046
Molecular FormulaC15H11F3O3S
Molecular Weight328.31 g/mol
Exact Mass328.04
IUPAC Name[2,2-difluoro-1-(4-fluorophenyl)ethenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(=C(F)F)c2ccc(F)cc2)cc1
InChIInChI=1S/C15H11F3O3S/c1-10-2-8-13(9-3-10)22(19,20)21-14(15(17)18)11-4-6-12(16)7-5-11/h2-9H,1H3
InChIKeyDJEHYHOOBVHGJF-UHFFFAOYSA-N
XLogP4.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.31
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,2-difluoro-1-(4-fluorophenyl)ethenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2,2-difluoro-1-(4-fluorophenyl)ethenyl] 4-methylbenzenesulfonate (CID 102261046) is [2,2-difluoro-1-(4-fluorophenyl)ethenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2,2-difluoro-1-(4-fluorophenyl)ethenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2,2-difluoro-1-(4-fluorophenyl)ethenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(=C(F)F)c2ccc(F)cc2)cc1.
What is the InChIKey of [2,2-difluoro-1-(4-fluorophenyl)ethenyl] 4-methylbenzenesulfonate?
The InChIKey is DJEHYHOOBVHGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3O3S/c1-10-2-8-13(9-3-10)22(19,20)21-14(15(17)18)11-4-6-12(16)7-5-11/h2-9H,1H3.
What are the key properties of [2,2-difluoro-1-(4-fluorophenyl)ethenyl] 4-methylbenzenesulfonate?
[2,2-difluoro-1-(4-fluorophenyl)ethenyl] 4-methylbenzenesulfonate has a molecular weight of 328.31 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-difluoro-1-(4-fluorophenyl)ethenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 102261046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).