benzyl 2,2-difluoro-2-fluorosulfonylacetate

C9H7F3O4S — CID 10084372

IUPACbenzyl 2,2-difluoro-2-fluorosulfonylacetate
SMILESO=C(OCc1ccccc1)C(F)(F)S(=O)(=O)F
InChIInChI=1S/C9H7F3O4S/c10-9(11,17(12,14)15)8(13)16-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyHCEMRGWHTPWNMQ-UHFFFAOYSA-N
MW268.21 g/mol
LogP1.62
Rot. Bonds4

About benzyl 2,2-difluoro-2-fluorosulfonylacetate

benzyl 2,2-difluoro-2-fluorosulfonylacetate (PubChem CID 10084372) has the molecular formula C9H7F3O4S and a molecular weight of 268.21 g/mol. Its IUPAC name is benzyl 2,2-difluoro-2-fluorosulfonylacetate.

Molecular Properties

Compound Namebenzyl 2,2-difluoro-2-fluorosulfonylacetate
PubChem CID10084372
Molecular FormulaC9H7F3O4S
Molecular Weight268.21 g/mol
Exact Mass268.00
IUPAC Namebenzyl 2,2-difluoro-2-fluorosulfonylacetate
SMILESO=C(OCc1ccccc1)C(F)(F)S(=O)(=O)F
InChIInChI=1S/C9H7F3O4S/c10-9(11,17(12,14)15)8(13)16-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyHCEMRGWHTPWNMQ-UHFFFAOYSA-N
XLogP1.62
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.21
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 2,2-difluoro-2-fluorosulfonylacetate?
The IUPAC name of benzyl 2,2-difluoro-2-fluorosulfonylacetate (CID 10084372) is benzyl 2,2-difluoro-2-fluorosulfonylacetate.
What is the SMILES notation for benzyl 2,2-difluoro-2-fluorosulfonylacetate?
The canonical SMILES for benzyl 2,2-difluoro-2-fluorosulfonylacetate is O=C(OCc1ccccc1)C(F)(F)S(=O)(=O)F.
What is the InChIKey of benzyl 2,2-difluoro-2-fluorosulfonylacetate?
The InChIKey is HCEMRGWHTPWNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O4S/c10-9(11,17(12,14)15)8(13)16-6-7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of benzyl 2,2-difluoro-2-fluorosulfonylacetate?
benzyl 2,2-difluoro-2-fluorosulfonylacetate has a molecular weight of 268.21 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,2-difluoro-2-fluorosulfonylacetate is sourced from PubChem (CID 10084372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).