methyl 2,2-difluoro-2-[4-(4-methylphenyl)sulfonyloxyphenyl]acetate

C16H14F2O5S — CID 132850199

IUPACmethyl 2,2-difluoro-2-[4-(4-methylphenyl)sulfonyloxyphenyl]acetate
SMILESCOC(=O)C(F)(F)c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C16H14F2O5S/c1-11-3-9-14(10-4-11)24(20,21)23-13-7-5-12(6-8-13)16(17,18)15(19)22-2/h3-10H,1-2H3
InChIKeyJOUFVXMRYVQNKX-UHFFFAOYSA-N
MW356.35 g/mol
LogP3.03
Rot. Bonds5

About methyl 2,2-difluoro-2-[4-(4-methylphenyl)sulfonyloxyphenyl]acetate

methyl 2,2-difluoro-2-[4-(4-methylphenyl)sulfonyloxyphenyl]acetate (PubChem CID 132850199) has the molecular formula C16H14F2O5S and a molecular weight of 356.35 g/mol. Its IUPAC name is methyl 2,2-difluoro-2-[4-(4-methylphenyl)sulfonyloxyphenyl]acetate.

Molecular Properties

Compound Namemethyl 2,2-difluoro-2-[4-(4-methylphenyl)sulfonyloxyphenyl]acetate
PubChem CID132850199
Molecular FormulaC16H14F2O5S
Molecular Weight356.35 g/mol
Exact Mass356.05
IUPAC Namemethyl 2,2-difluoro-2-[4-(4-methylphenyl)sulfonyloxyphenyl]acetate
SMILESCOC(=O)C(F)(F)c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C16H14F2O5S/c1-11-3-9-14(10-4-11)24(20,21)23-13-7-5-12(6-8-13)16(17,18)15(19)22-2/h3-10H,1-2H3
InChIKeyJOUFVXMRYVQNKX-UHFFFAOYSA-N
XLogP3.03
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-difluoro-2-[4-(4-methylphenyl)sulfonyloxyphenyl]acetate?
The IUPAC name of methyl 2,2-difluoro-2-[4-(4-methylphenyl)sulfonyloxyphenyl]acetate (CID 132850199) is methyl 2,2-difluoro-2-[4-(4-methylphenyl)sulfonyloxyphenyl]acetate.
What is the SMILES notation for methyl 2,2-difluoro-2-[4-(4-methylphenyl)sulfonyloxyphenyl]acetate?
The canonical SMILES for methyl 2,2-difluoro-2-[4-(4-methylphenyl)sulfonyloxyphenyl]acetate is COC(=O)C(F)(F)c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of methyl 2,2-difluoro-2-[4-(4-methylphenyl)sulfonyloxyphenyl]acetate?
The InChIKey is JOUFVXMRYVQNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2O5S/c1-11-3-9-14(10-4-11)24(20,21)23-13-7-5-12(6-8-13)16(17,18)15(19)22-2/h3-10H,1-2H3.
What are the key properties of methyl 2,2-difluoro-2-[4-(4-methylphenyl)sulfonyloxyphenyl]acetate?
methyl 2,2-difluoro-2-[4-(4-methylphenyl)sulfonyloxyphenyl]acetate has a molecular weight of 356.35 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-difluoro-2-[4-(4-methylphenyl)sulfonyloxyphenyl]acetate is sourced from PubChem (CID 132850199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).