[2,2-difluoro-1-(3-methoxyphenyl)ethenyl] 4-methylbenzenesulfonate

C16H14F2O4S — CID 102261050

IUPAC[2,2-difluoro-1-(3-methoxyphenyl)ethenyl] 4-methylbenzenesulfonate
SMILESCOc1cccc(C(OS(=O)(=O)c2ccc(C)cc2)=C(F)F)c1
InChIInChI=1S/C16H14F2O4S/c1-11-6-8-14(9-7-11)23(19,20)22-15(16(17)18)12-4-3-5-13(10-12)21-2/h3-10H,1-2H3
InChIKeyUVQMLDBJTNMJEZ-UHFFFAOYSA-N
MW340.35 g/mol
LogP3.97
Rot. Bonds5

About [2,2-difluoro-1-(3-methoxyphenyl)ethenyl] 4-methylbenzenesulfonate

[2,2-difluoro-1-(3-methoxyphenyl)ethenyl] 4-methylbenzenesulfonate (PubChem CID 102261050) has the molecular formula C16H14F2O4S and a molecular weight of 340.35 g/mol. Its IUPAC name is [2,2-difluoro-1-(3-methoxyphenyl)ethenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2,2-difluoro-1-(3-methoxyphenyl)ethenyl] 4-methylbenzenesulfonate
PubChem CID102261050
Molecular FormulaC16H14F2O4S
Molecular Weight340.35 g/mol
Exact Mass340.06
IUPAC Name[2,2-difluoro-1-(3-methoxyphenyl)ethenyl] 4-methylbenzenesulfonate
SMILESCOc1cccc(C(OS(=O)(=O)c2ccc(C)cc2)=C(F)F)c1
InChIInChI=1S/C16H14F2O4S/c1-11-6-8-14(9-7-11)23(19,20)22-15(16(17)18)12-4-3-5-13(10-12)21-2/h3-10H,1-2H3
InChIKeyUVQMLDBJTNMJEZ-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'}

Analyze [2,2-difluoro-1-(3-methoxyphenyl)ethenyl] 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4-Methoxyphenyl)tellanylmethyl]benzenesulfonamide
CID 155523492
2-Methoxyphenyl 4-methylbenzenesulfonate
CID 242311
4-[2-(3-Methoxy-phenyl)-vinyl]-benzenesulfonamide
CID 5472641
4-[2-(3-Methoxyphenyl)ethynyl]benzenesulfonamide
CID 53483944
1-Methyl-4-[[4-(trifluoromethoxy)phenyl]methylsulfanylsulfonyl]benzene
CID 164614309
4-(Trifluoromethyl)phenyl 4-methoxyphenyl sulfoxide
CID 85808145
4-Phenoxyphenyl 4-methylbenzene-1-sulfonate
CID 2817584
4'-Methoxybiphenyl-4-sulfonyl chloride
CID 2794750
3'-Methoxybiphenyl-4-sulfonyl chloride
CID 10826798
2-Methoxy-4-methylbenzene-1-sulfonyl chloride
CID 11345048
3-Methoxy-5-(trifluoromethyl)benzene-1-sulfonyl chloride
CID 53338927
5-Fluoro-2-methoxy-4-methylbenzene-1-sulfonyl chloride
CID 84700843

Frequently Asked Questions

What is the IUPAC name of [2,2-difluoro-1-(3-methoxyphenyl)ethenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2,2-difluoro-1-(3-methoxyphenyl)ethenyl] 4-methylbenzenesulfonate (CID 102261050) is [2,2-difluoro-1-(3-methoxyphenyl)ethenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2,2-difluoro-1-(3-methoxyphenyl)ethenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2,2-difluoro-1-(3-methoxyphenyl)ethenyl] 4-methylbenzenesulfonate is COc1cccc(C(OS(=O)(=O)c2ccc(C)cc2)=C(F)F)c1.
What is the InChIKey of [2,2-difluoro-1-(3-methoxyphenyl)ethenyl] 4-methylbenzenesulfonate?
The InChIKey is UVQMLDBJTNMJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2O4S/c1-11-6-8-14(9-7-11)23(19,20)22-15(16(17)18)12-4-3-5-13(10-12)21-2/h3-10H,1-2H3.
What are the key properties of [2,2-difluoro-1-(3-methoxyphenyl)ethenyl] 4-methylbenzenesulfonate?
[2,2-difluoro-1-(3-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-(3-methoxyphenyl)ethenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 102261050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).