[1-(4-chlorophenyl)-2,2-difluoroethenyl] 4-methylbenzenesulfonate

C15H11ClF2O3S — CID 50915349

IUPAC[1-(4-chlorophenyl)-2,2-difluoroethenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(=C(F)F)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H11ClF2O3S/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
InChIKeyDESRIZJOGRZWKU-UHFFFAOYSA-N
MW344.77 g/mol
LogP4.62
Rot. Bonds4

About [1-(4-chlorophenyl)-2,2-difluoroethenyl] 4-methylbenzenesulfonate

[1-(4-chlorophenyl)-2,2-difluoroethenyl] 4-methylbenzenesulfonate (PubChem CID 50915349) has the molecular formula C15H11ClF2O3S and a molecular weight of 344.77 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-2,2-difluoroethenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-2,2-difluoroethenyl] 4-methylbenzenesulfonate
PubChem CID50915349
Molecular FormulaC15H11ClF2O3S
Molecular Weight344.77 g/mol
Exact Mass344.01
IUPAC Name[1-(4-chlorophenyl)-2,2-difluoroethenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(=C(F)F)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H11ClF2O3S/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
InChIKeyDESRIZJOGRZWKU-UHFFFAOYSA-N
XLogP4.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.77
LogP ≤ 54.62
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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Related Compounds

2,2,2-Trifluoro-1-phenylethyl p-toluenesulfonate
CID 285387
4-Chlorophenyl 4-methylbenzenesulfonate
CID 221507
[(Z)-2-fluoro-1-phenylethenyl] 4-methylbenzenesulfonate
CID 101777785
(2,2-Difluoro-1-phenylethenyl) 4-methylbenzenesulfonate
CID 102261045
[2,2-Difluoro-1-(4-fluorophenyl)ethenyl] 4-methylbenzenesulfonate
CID 102261046
[2,2-Difluoro-1-(4-methylphenyl)ethenyl] 4-methylbenzenesulfonate
CID 102261048
[1-(3-Chlorophenyl)-2,2-difluoroethenyl] 4-methylbenzenesulfonate
CID 102261049
[2,2-Difluoro-1-(3-fluorophenyl)ethenyl] 4-methylbenzenesulfonate
CID 135004078
[2,2-Difluoro-1-(3-methylphenyl)ethenyl] 4-methylbenzenesulfonate
CID 135004331
[2-(4-Chlorophenyl)-1,1,1-trifluoro-4-trimethylsilylbutan-2-yl] 4-methylbenzenesulfonate
CID 166438365
Trifluoromethanesulfonic acid 1-(4-chlorophenyl)ethenyl ester
CID 11011611
C14H9F5O3S
CID 19004013

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-2,2-difluoroethenyl] 4-methylbenzenesulfonate?
The IUPAC name of [1-(4-chlorophenyl)-2,2-difluoroethenyl] 4-methylbenzenesulfonate (CID 50915349) is [1-(4-chlorophenyl)-2,2-difluoroethenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [1-(4-chlorophenyl)-2,2-difluoroethenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [1-(4-chlorophenyl)-2,2-difluoroethenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(=C(F)F)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [1-(4-chlorophenyl)-2,2-difluoroethenyl] 4-methylbenzenesulfonate?
The InChIKey is DESRIZJOGRZWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF2O3S/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 [1-(4-chlorophenyl)-2,2-difluoroethenyl] 4-methylbenzenesulfonate?
[1-(4-chlorophenyl)-2,2-difluoroethenyl] 4-methylbenzenesulfonate has a molecular weight of 344.77 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-2,2-difluoroethenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 50915349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).