[2-oxo-2-(3-phenylpropoxy)ethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate

C13H14F2O7S — CID 59814343

IUPAC[2-oxo-2-(3-phenylpropoxy)ethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
SMILESO=C(COC(=O)C(F)(F)SOOO)OCCCc1ccccc1
InChIInChI=1S/C13H14F2O7S/c14-13(15,23-22-21-18)12(17)20-9-11(16)19-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,18H,4,7-9H2
InChIKeyQHCQUJQUJKBUCJ-UHFFFAOYSA-N
MW352.31 g/mol
LogP2.37
Rot. Bonds10

About [2-oxo-2-(3-phenylpropoxy)ethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate

[2-oxo-2-(3-phenylpropoxy)ethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate (PubChem CID 59814343) has the molecular formula C13H14F2O7S and a molecular weight of 352.31 g/mol. Its IUPAC name is [2-oxo-2-(3-phenylpropoxy)ethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate.

Molecular Properties

Compound Name[2-oxo-2-(3-phenylpropoxy)ethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
PubChem CID59814343
Molecular FormulaC13H14F2O7S
Molecular Weight352.31 g/mol
Exact Mass352.04
IUPAC Name[2-oxo-2-(3-phenylpropoxy)ethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
SMILESO=C(COC(=O)C(F)(F)SOOO)OCCCc1ccccc1
InChIInChI=1S/C13H14F2O7S/c14-13(15,23-22-21-18)12(17)20-9-11(16)19-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,18H,4,7-9H2
InChIKeyQHCQUJQUJKBUCJ-UHFFFAOYSA-N
XLogP2.37
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-phenylpropyl 2,2,3,3,3-pentafluoropropanoate
CID 10588942
bis(3-phenylpropyl) hexanedioate
CID 59854363
bis(3-phenylpropyl) decanedioate
CID 91710064
octyl 2-[2-oxo-2-(3-phenylpropoxy)ethoxy]acetate
CID 91710114
1-O-(3-phenylpropyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
CID 91710126
3-phenylpropyl 3-chloro-3-hydroxypropanoate
CID 174637826
4,4,5,5,5-pentafluoropentyl 3-phenylpropanoate
CID 2238084
3-phenylpropyl 4-oxo-4-[3-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]propylamino]butanoate
CID 4935321
3-phenylpropyl 2-(3-aminophenoxy)acetate
CID 61321902
(2R,3R)-2,3-dihydroxy-4-oxo-4-(3-phenylpropoxy)butanoic acid
CID 141000752
tert-butyl 3-phenylpropyl carbonate
CID 24789021
1-O-ethyl 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate
CID 91710074

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-phenylpropoxy)ethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate?
The IUPAC name of [2-oxo-2-(3-phenylpropoxy)ethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate (CID 59814343) is [2-oxo-2-(3-phenylpropoxy)ethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate.
What is the SMILES notation for [2-oxo-2-(3-phenylpropoxy)ethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate?
The canonical SMILES for [2-oxo-2-(3-phenylpropoxy)ethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate is O=C(COC(=O)C(F)(F)SOOO)OCCCc1ccccc1.
What is the InChIKey of [2-oxo-2-(3-phenylpropoxy)ethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate?
The InChIKey is QHCQUJQUJKBUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O7S/c14-13(15,23-22-21-18)12(17)20-9-11(16)19-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,18H,4,7-9H2.
What are the key properties of [2-oxo-2-(3-phenylpropoxy)ethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate?
[2-oxo-2-(3-phenylpropoxy)ethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate has a molecular weight of 352.31 g/mol, XLogP of 2.37, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-phenylpropoxy)ethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate is sourced from PubChem (CID 59814343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).