ethyl 3-benzylsulfonyloxy-2,2-difluoropropanoate

C12H14F2O5S — CID 155776740

IUPACethyl 3-benzylsulfonyloxy-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)COS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C12H14F2O5S/c1-2-18-11(15)12(13,14)9-19-20(16,17)8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeyJERKZYIGBIYAAM-UHFFFAOYSA-N
MW308.30 g/mol
LogP1.73
Rot. Bonds7

About ethyl 3-benzylsulfonyloxy-2,2-difluoropropanoate

ethyl 3-benzylsulfonyloxy-2,2-difluoropropanoate (PubChem CID 155776740) has the molecular formula C12H14F2O5S and a molecular weight of 308.30 g/mol. Its IUPAC name is ethyl 3-benzylsulfonyloxy-2,2-difluoropropanoate.

Molecular Properties

Compound Nameethyl 3-benzylsulfonyloxy-2,2-difluoropropanoate
PubChem CID155776740
Molecular FormulaC12H14F2O5S
Molecular Weight308.30 g/mol
Exact Mass308.05
IUPAC Nameethyl 3-benzylsulfonyloxy-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)COS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C12H14F2O5S/c1-2-18-11(15)12(13,14)9-19-20(16,17)8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeyJERKZYIGBIYAAM-UHFFFAOYSA-N
XLogP1.73
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 51.73
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 ethyl 3-benzylsulfonyloxy-2,2-difluoropropanoate?
The IUPAC name of ethyl 3-benzylsulfonyloxy-2,2-difluoropropanoate (CID 155776740) is ethyl 3-benzylsulfonyloxy-2,2-difluoropropanoate.
What is the SMILES notation for ethyl 3-benzylsulfonyloxy-2,2-difluoropropanoate?
The canonical SMILES for ethyl 3-benzylsulfonyloxy-2,2-difluoropropanoate is CCOC(=O)C(F)(F)COS(=O)(=O)Cc1ccccc1.
What is the InChIKey of ethyl 3-benzylsulfonyloxy-2,2-difluoropropanoate?
The InChIKey is JERKZYIGBIYAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O5S/c1-2-18-11(15)12(13,14)9-19-20(16,17)8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3.
What are the key properties of ethyl 3-benzylsulfonyloxy-2,2-difluoropropanoate?
ethyl 3-benzylsulfonyloxy-2,2-difluoropropanoate has a molecular weight of 308.30 g/mol, XLogP of 1.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzylsulfonyloxy-2,2-difluoropropanoate is sourced from PubChem (CID 155776740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).