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

C16H14F2O3S — CID 135004698

IUPAC[2,2-difluoro-1-(2-methylphenyl)ethenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(=C(F)F)c2ccccc2C)cc1
InChIInChI=1S/C16H14F2O3S/c1-11-7-9-13(10-8-11)22(19,20)21-15(16(17)18)14-6-4-3-5-12(14)2/h3-10H,1-2H3
InChIKeyUSYBCOBHHNTMLQ-UHFFFAOYSA-N
MW324.35 g/mol
LogP4.27
Rot. Bonds4

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

[2,2-difluoro-1-(2-methylphenyl)ethenyl] 4-methylbenzenesulfonate (PubChem CID 135004698) has the molecular formula C16H14F2O3S and a molecular weight of 324.35 g/mol. Its IUPAC name is [2,2-difluoro-1-(2-methylphenyl)ethenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2,2-difluoro-1-(2-methylphenyl)ethenyl] 4-methylbenzenesulfonate
PubChem CID135004698
Molecular FormulaC16H14F2O3S
Molecular Weight324.35 g/mol
Exact Mass324.06
IUPAC Name[2,2-difluoro-1-(2-methylphenyl)ethenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(=C(F)F)c2ccccc2C)cc1
InChIInChI=1S/C16H14F2O3S/c1-11-7-9-13(10-8-11)22(19,20)21-15(16(17)18)14-6-4-3-5-12(14)2/h3-10H,1-2H3
InChIKeyUSYBCOBHHNTMLQ-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-(2-methylphenyl)ethenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2,2-difluoro-1-(2-methylphenyl)ethenyl] 4-methylbenzenesulfonate (CID 135004698) is [2,2-difluoro-1-(2-methylphenyl)ethenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2,2-difluoro-1-(2-methylphenyl)ethenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2,2-difluoro-1-(2-methylphenyl)ethenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(=C(F)F)c2ccccc2C)cc1.
What is the InChIKey of [2,2-difluoro-1-(2-methylphenyl)ethenyl] 4-methylbenzenesulfonate?
The InChIKey is USYBCOBHHNTMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2O3S/c1-11-7-9-13(10-8-11)22(19,20)21-15(16(17)18)14-6-4-3-5-12(14)2/h3-10H,1-2H3.
What are the key properties of [2,2-difluoro-1-(2-methylphenyl)ethenyl] 4-methylbenzenesulfonate?
[2,2-difluoro-1-(2-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-(2-methylphenyl)ethenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 135004698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).