difluoromethylsulfonyl benzoate

C8H6F2O4S — CID 172735189

IUPACdifluoromethylsulfonyl benzoate
SMILESO=C(OS(=O)(=O)C(F)F)c1ccccc1
InChIInChI=1S/C8H6F2O4S/c9-8(10)15(12,13)14-7(11)6-4-2-1-3-5-6/h1-5,8H
InChIKeyIIIKRTHDWGUELB-UHFFFAOYSA-N
MW236.20 g/mol
LogP1.40
Rot. Bonds3

About difluoromethylsulfonyl benzoate

difluoromethylsulfonyl benzoate (PubChem CID 172735189) has the molecular formula C8H6F2O4S and a molecular weight of 236.20 g/mol. Its IUPAC name is difluoromethylsulfonyl benzoate.

Molecular Properties

Compound Namedifluoromethylsulfonyl benzoate
PubChem CID172735189
Molecular FormulaC8H6F2O4S
Molecular Weight236.20 g/mol
Exact Mass236.00
IUPAC Namedifluoromethylsulfonyl benzoate
SMILESO=C(OS(=O)(=O)C(F)F)c1ccccc1
InChIInChI=1S/C8H6F2O4S/c9-8(10)15(12,13)14-7(11)6-4-2-1-3-5-6/h1-5,8H
InChIKeyIIIKRTHDWGUELB-UHFFFAOYSA-N
XLogP1.40
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

trifluoromethylsulfonyl benzoate
CID 11064956
CID 159335487
CID 159335487
alumane;azane;sulfo benzoate
CID 173410767
chlorosulfonyl benzoate;hydrochloride
CID 87590926
benzoylsulfamoyl benzoate
CID 57250029
[4-amino-1-(hydroxyamino)-1,4-dioxobutan-2-yl]sulfonyl benzoate
CID 90748032
sodium;hydride;phenoxysulfonyl benzoate
CID 174270094
bis(trifluoromethylsulfonyl) benzene-1,3-dicarboxylate
CID 139533722
argon;benzoyl benzenecarboperoxoate
CID 161437596
CID 19766641
CID 19766641
benzoyl benzenecarboperoxoate;hydron
CID 20524010
(1-oxo-1-phenylpropan-2-yl) 4-(difluoromethylsulfonyl)benzoate
CID 16577929

Frequently Asked Questions

What is the IUPAC name of difluoromethylsulfonyl benzoate?
The IUPAC name of difluoromethylsulfonyl benzoate (CID 172735189) is difluoromethylsulfonyl benzoate.
What is the SMILES notation for difluoromethylsulfonyl benzoate?
The canonical SMILES for difluoromethylsulfonyl benzoate is O=C(OS(=O)(=O)C(F)F)c1ccccc1.
What is the InChIKey of difluoromethylsulfonyl benzoate?
The InChIKey is IIIKRTHDWGUELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2O4S/c9-8(10)15(12,13)14-7(11)6-4-2-1-3-5-6/h1-5,8H.
What are the key properties of difluoromethylsulfonyl benzoate?
difluoromethylsulfonyl benzoate has a molecular weight of 236.20 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for difluoromethylsulfonyl benzoate is sourced from PubChem (CID 172735189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).