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

C16H14F2O4S — CID 102261047

IUPAC[2,2-difluoro-1-(4-methoxyphenyl)ethenyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(C(OS(=O)(=O)c2ccc(C)cc2)=C(F)F)cc1
InChIInChI=1S/C16H14F2O4S/c1-11-3-9-14(10-4-11)23(19,20)22-15(16(17)18)12-5-7-13(21-2)8-6-12/h3-10H,1-2H3
InChIKeyQJWLQIKNAAVTCX-UHFFFAOYSA-N
MW340.35 g/mol
LogP3.97
Rot. Bonds5

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

[2,2-difluoro-1-(4-methoxyphenyl)ethenyl] 4-methylbenzenesulfonate (PubChem CID 102261047) has the molecular formula C16H14F2O4S and a molecular weight of 340.35 g/mol. Its IUPAC name is [2,2-difluoro-1-(4-methoxyphenyl)ethenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2,2-difluoro-1-(4-methoxyphenyl)ethenyl] 4-methylbenzenesulfonate
PubChem CID102261047
Molecular FormulaC16H14F2O4S
Molecular Weight340.35 g/mol
Exact Mass340.06
IUPAC Name[2,2-difluoro-1-(4-methoxyphenyl)ethenyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(C(OS(=O)(=O)c2ccc(C)cc2)=C(F)F)cc1
InChIInChI=1S/C16H14F2O4S/c1-11-3-9-14(10-4-11)23(19,20)22-15(16(17)18)12-5-7-13(21-2)8-6-12/h3-10H,1-2H3
InChIKeyQJWLQIKNAAVTCX-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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Related Compounds

1-Methoxy-4-[2-(4-methylsulfonylphenyl)-1-cyclopentenyl]benzene
CID 10131479
4-[2-(3-Fluoro-4-methoxy-phenyl)-cyclopent-1-enyl]-benzenesulfonamide
CID 10269175
2-Fluoro-4-[2-(4-methanesulfonyl-phenyl)-cyclopent-1-enyl]-1-methoxy-benzene
CID 9902810
4-(2-(4-Methoxyphenyl)cyclopent-1-enyl)benzenesulfonamide
CID 10592466
1-[(4-Methoxyphenyl)methylsulfanylsulfonyl]-4-methylbenzene
CID 11958102
2-Methoxyphenyl 4-methylbenzenesulfonate
CID 242311
1-Methyl-4-[[4-(trifluoromethoxy)phenyl]methylsulfanylsulfonyl]benzene
CID 164614309
p-Toluenesulfonic acid 4-(trifluoromethyl)phenyl ester
CID 11197854
4'-Methoxybiphenyl-4-sulfonyl chloride
CID 2794750
[4-Fluoro-3-(trifluoromethyl)phenyl](2,4,6-trimethoxyphenyl)iodonium p-Toluenesulfonate
CID 131697918
[(4-Trifluoromethyl)phenyl](2,4,6-trimethoxyphenyl)iodonium p-Toluenesulfonate
CID 131697921
1-(111C)methoxy-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
CID 25022606

Frequently Asked Questions

What is the IUPAC name of [2,2-difluoro-1-(4-methoxyphenyl)ethenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2,2-difluoro-1-(4-methoxyphenyl)ethenyl] 4-methylbenzenesulfonate (CID 102261047) is [2,2-difluoro-1-(4-methoxyphenyl)ethenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2,2-difluoro-1-(4-methoxyphenyl)ethenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2,2-difluoro-1-(4-methoxyphenyl)ethenyl] 4-methylbenzenesulfonate is COc1ccc(C(OS(=O)(=O)c2ccc(C)cc2)=C(F)F)cc1.
What is the InChIKey of [2,2-difluoro-1-(4-methoxyphenyl)ethenyl] 4-methylbenzenesulfonate?
The InChIKey is QJWLQIKNAAVTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2O4S/c1-11-3-9-14(10-4-11)23(19,20)22-15(16(17)18)12-5-7-13(21-2)8-6-12/h3-10H,1-2H3.
What are the key properties of [2,2-difluoro-1-(4-methoxyphenyl)ethenyl] 4-methylbenzenesulfonate?
[2,2-difluoro-1-(4-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-(4-methoxyphenyl)ethenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 102261047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).