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

C16H14F2O3S — CID 102261048

IUPAC[2,2-difluoro-1-(4-methylphenyl)ethenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(C(OS(=O)(=O)c2ccc(C)cc2)=C(F)F)cc1
InChIInChI=1S/C16H14F2O3S/c1-11-3-7-13(8-4-11)15(16(17)18)21-22(19,20)14-9-5-12(2)6-10-14/h3-10H,1-2H3
InChIKeyVBJBVNROAUSAQW-UHFFFAOYSA-N
MW324.35 g/mol
LogP4.27
Rot. Bonds4

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

[2,2-difluoro-1-(4-methylphenyl)ethenyl] 4-methylbenzenesulfonate (PubChem CID 102261048) has the molecular formula C16H14F2O3S and a molecular weight of 324.35 g/mol. Its IUPAC name is [2,2-difluoro-1-(4-methylphenyl)ethenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2,2-difluoro-1-(4-methylphenyl)ethenyl] 4-methylbenzenesulfonate
PubChem CID102261048
Molecular FormulaC16H14F2O3S
Molecular Weight324.35 g/mol
Exact Mass324.06
IUPAC Name[2,2-difluoro-1-(4-methylphenyl)ethenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(C(OS(=O)(=O)c2ccc(C)cc2)=C(F)F)cc1
InChIInChI=1S/C16H14F2O3S/c1-11-3-7-13(8-4-11)15(16(17)18)21-22(19,20)14-9-5-12(2)6-10-14/h3-10H,1-2H3
InChIKeyVBJBVNROAUSAQW-UHFFFAOYSA-N
XLogP4.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 54.27
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-methylphenyl)ethenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2,2-difluoro-1-(4-methylphenyl)ethenyl] 4-methylbenzenesulfonate (CID 102261048) is [2,2-difluoro-1-(4-methylphenyl)ethenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2,2-difluoro-1-(4-methylphenyl)ethenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2,2-difluoro-1-(4-methylphenyl)ethenyl] 4-methylbenzenesulfonate is Cc1ccc(C(OS(=O)(=O)c2ccc(C)cc2)=C(F)F)cc1.
What is the InChIKey of [2,2-difluoro-1-(4-methylphenyl)ethenyl] 4-methylbenzenesulfonate?
The InChIKey is VBJBVNROAUSAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2O3S/c1-11-3-7-13(8-4-11)15(16(17)18)21-22(19,20)14-9-5-12(2)6-10-14/h3-10H,1-2H3.
What are the key properties of [2,2-difluoro-1-(4-methylphenyl)ethenyl] 4-methylbenzenesulfonate?
[2,2-difluoro-1-(4-methylphenyl)ethenyl] 4-methylbenzenesulfonate has a molecular weight of 324.35 g/mol, XLogP of 4.27, 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-methylphenyl)ethenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 102261048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).