methyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate

C21H18F2O5S2 — CID 87083521

IUPACmethyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate
SMILESCOC(=O)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H18F2O5S2/c1-27-20(24)21(22,23)30(25,26)28-29(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3
InChIKeyVMJJTAZMGFUZKQ-UHFFFAOYSA-N
MW452.50 g/mol
LogP5.00
Rot. Bonds7

About methyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate

methyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate (PubChem CID 87083521) has the molecular formula C21H18F2O5S2 and a molecular weight of 452.50 g/mol. Its IUPAC name is methyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate.

Molecular Properties

Compound Namemethyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate
PubChem CID87083521
Molecular FormulaC21H18F2O5S2
Molecular Weight452.50 g/mol
Exact Mass452.06
IUPAC Namemethyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate
SMILESCOC(=O)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H18F2O5S2/c1-27-20(24)21(22,23)30(25,26)28-29(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3
InChIKeyVMJJTAZMGFUZKQ-UHFFFAOYSA-N
XLogP5.00
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate?
The IUPAC name of methyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate (CID 87083521) is methyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate.
What is the SMILES notation for methyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate?
The canonical SMILES for methyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate is COC(=O)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate?
The InChIKey is VMJJTAZMGFUZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2O5S2/c1-27-20(24)21(22,23)30(25,26)28-29(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3.
What are the key properties of methyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate?
methyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate has a molecular weight of 452.50 g/mol, XLogP of 5.00, 7 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-(triphenyl-λ4-sulfanyl)oxysulfonylacetate is sourced from PubChem (CID 87083521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).