[1,1-difluoro-1-(trioxidanylsulfanyl)propan-2-yl] benzoate

C10H10F2O5S — CID 89457691

IUPAC[1,1-difluoro-1-(trioxidanylsulfanyl)propan-2-yl] benzoate
SMILESCC(OC(=O)c1ccccc1)C(F)(F)SOOO
InChIInChI=1S/C10H10F2O5S/c1-7(10(11,12)18-17-16-14)15-9(13)8-5-3-2-4-6-8/h2-7,14H,1H3
InChIKeyGRVQBCHYDXYGKH-UHFFFAOYSA-N
MW280.25 g/mol
LogP2.89
Rot. Bonds6

About [1,1-difluoro-1-(trioxidanylsulfanyl)propan-2-yl] benzoate

[1,1-difluoro-1-(trioxidanylsulfanyl)propan-2-yl] benzoate (PubChem CID 89457691) has the molecular formula C10H10F2O5S and a molecular weight of 280.25 g/mol. Its IUPAC name is [1,1-difluoro-1-(trioxidanylsulfanyl)propan-2-yl] benzoate.

Molecular Properties

Compound Name[1,1-difluoro-1-(trioxidanylsulfanyl)propan-2-yl] benzoate
PubChem CID89457691
Molecular FormulaC10H10F2O5S
Molecular Weight280.25 g/mol
Exact Mass280.02
IUPAC Name[1,1-difluoro-1-(trioxidanylsulfanyl)propan-2-yl] benzoate
SMILESCC(OC(=O)c1ccccc1)C(F)(F)SOOO
InChIInChI=1S/C10H10F2O5S/c1-7(10(11,12)18-17-16-14)15-9(13)8-5-3-2-4-6-8/h2-7,14H,1H3
InChIKeyGRVQBCHYDXYGKH-UHFFFAOYSA-N
XLogP2.89
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1,1-difluoro-1-(trioxidanylsulfanyl)propan-2-yl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-benzoyloxy-2,2-difluorobutanoic acid
CID 164747020
1,1,1-trichloropropan-2-yl benzoate
CID 569862
(3,4-dibenzoyloxy-3-methylpentan-2-yl) benzoate
CID 21302045
[(2S)-1,1,1-trifluoropropan-2-yl] 4-[4-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonylphenyl]benzoate
CID 170081064
[3-(1-benzoyloxyethyl)-3-methylhexan-2-yl] benzoate
CID 154100182
[4-methyl-4-(trifluoromethylsulfanyl)pentan-2-yl] benzoate
CID 122219288
1-phenylethyl benzoate
CID 174857426
[(2S)-1,1,1-trifluoro-3-oxo-3-phenylpropan-2-yl] benzoate
CID 101242686
(3-benzoyloxy-3,4-dimethylhexan-2-yl) benzoate
CID 23126004
2-benzoyloxy-1,1-difluoro-3-methylbutane-1-sulfonate
CID 170526970
[(2S)-1,1,1-trifluoro-3-oxopropan-2-yl] benzoate
CID 11064283
1-ethylsulfanylethyl benzoate
CID 132576408

Frequently Asked Questions

What is the IUPAC name of [1,1-difluoro-1-(trioxidanylsulfanyl)propan-2-yl] benzoate?
The IUPAC name of [1,1-difluoro-1-(trioxidanylsulfanyl)propan-2-yl] benzoate (CID 89457691) is [1,1-difluoro-1-(trioxidanylsulfanyl)propan-2-yl] benzoate.
What is the SMILES notation for [1,1-difluoro-1-(trioxidanylsulfanyl)propan-2-yl] benzoate?
The canonical SMILES for [1,1-difluoro-1-(trioxidanylsulfanyl)propan-2-yl] benzoate is CC(OC(=O)c1ccccc1)C(F)(F)SOOO.
What is the InChIKey of [1,1-difluoro-1-(trioxidanylsulfanyl)propan-2-yl] benzoate?
The InChIKey is GRVQBCHYDXYGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2O5S/c1-7(10(11,12)18-17-16-14)15-9(13)8-5-3-2-4-6-8/h2-7,14H,1H3.
What are the key properties of [1,1-difluoro-1-(trioxidanylsulfanyl)propan-2-yl] benzoate?
[1,1-difluoro-1-(trioxidanylsulfanyl)propan-2-yl] benzoate has a molecular weight of 280.25 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-difluoro-1-(trioxidanylsulfanyl)propan-2-yl] benzoate is sourced from PubChem (CID 89457691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).