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

C16H14F2O4S — CID 102261052

IUPAC[2,2-difluoro-1-(2-methoxyphenyl)ethenyl] 4-methylbenzenesulfonate
SMILESCOc1ccccc1C(OS(=O)(=O)c1ccc(C)cc1)=C(F)F
InChIInChI=1S/C16H14F2O4S/c1-11-7-9-12(10-8-11)23(19,20)22-15(16(17)18)13-5-3-4-6-14(13)21-2/h3-10H,1-2H3
InChIKeyNNMPTPBQTTXQLA-UHFFFAOYSA-N
MW340.35 g/mol
LogP3.97
Rot. Bonds5

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

[2,2-difluoro-1-(2-methoxyphenyl)ethenyl] 4-methylbenzenesulfonate (PubChem CID 102261052) has the molecular formula C16H14F2O4S and a molecular weight of 340.35 g/mol. Its IUPAC name is [2,2-difluoro-1-(2-methoxyphenyl)ethenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2,2-difluoro-1-(2-methoxyphenyl)ethenyl] 4-methylbenzenesulfonate
PubChem CID102261052
Molecular FormulaC16H14F2O4S
Molecular Weight340.35 g/mol
Exact Mass340.06
IUPAC Name[2,2-difluoro-1-(2-methoxyphenyl)ethenyl] 4-methylbenzenesulfonate
SMILESCOc1ccccc1C(OS(=O)(=O)c1ccc(C)cc1)=C(F)F
InChIInChI=1S/C16H14F2O4S/c1-11-7-9-12(10-8-11)23(19,20)22-15(16(17)18)13-5-3-4-6-14(13)21-2/h3-10H,1-2H3
InChIKeyNNMPTPBQTTXQLA-UHFFFAOYSA-N
XLogP3.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methoxyphenyl)ethenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2,2-difluoro-1-(2-methoxyphenyl)ethenyl] 4-methylbenzenesulfonate (CID 102261052) is [2,2-difluoro-1-(2-methoxyphenyl)ethenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2,2-difluoro-1-(2-methoxyphenyl)ethenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2,2-difluoro-1-(2-methoxyphenyl)ethenyl] 4-methylbenzenesulfonate is COc1ccccc1C(OS(=O)(=O)c1ccc(C)cc1)=C(F)F.
What is the InChIKey of [2,2-difluoro-1-(2-methoxyphenyl)ethenyl] 4-methylbenzenesulfonate?
The InChIKey is NNMPTPBQTTXQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2O4S/c1-11-7-9-12(10-8-11)23(19,20)22-15(16(17)18)13-5-3-4-6-14(13)21-2/h3-10H,1-2H3.
What are the key properties of [2,2-difluoro-1-(2-methoxyphenyl)ethenyl] 4-methylbenzenesulfonate?
[2,2-difluoro-1-(2-methoxyphenyl)ethenyl] 4-methylbenzenesulfonate has a molecular weight of 340.35 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-difluoro-1-(2-methoxyphenyl)ethenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 102261052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).