2-(2-ethenylbenzoyl)oxy-1,1-difluoroethanesulfonate

C11H9F2O5S- — CID 59283783

IUPAC2-(2-ethenylbenzoyl)oxy-1,1-difluoroethanesulfonate
SMILESC=Cc1ccccc1C(=O)OCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C11H10F2O5S/c1-2-8-5-3-4-6-9(8)10(14)18-7-11(12,13)19(15,16)17/h2-6H,1,7H2,(H,15,16,17)/p-1
InChIKeyKJZGKCJUKSQSKD-UHFFFAOYSA-M
MW291.25 g/mol
LogP1.62
Rot. Bonds5

About 2-(2-ethenylbenzoyl)oxy-1,1-difluoroethanesulfonate

2-(2-ethenylbenzoyl)oxy-1,1-difluoroethanesulfonate (PubChem CID 59283783) has the molecular formula C11H9F2O5S- and a molecular weight of 291.25 g/mol. Its IUPAC name is 2-(2-ethenylbenzoyl)oxy-1,1-difluoroethanesulfonate.

Molecular Properties

Compound Name2-(2-ethenylbenzoyl)oxy-1,1-difluoroethanesulfonate
PubChem CID59283783
Molecular FormulaC11H9F2O5S-
Molecular Weight291.25 g/mol
Exact Mass291.01
IUPAC Name2-(2-ethenylbenzoyl)oxy-1,1-difluoroethanesulfonate
SMILESC=Cc1ccccc1C(=O)OCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C11H10F2O5S/c1-2-8-5-3-4-6-9(8)10(14)18-7-11(12,13)19(15,16)17/h2-6H,1,7H2,(H,15,16,17)/p-1
InChIKeyKJZGKCJUKSQSKD-UHFFFAOYSA-M
XLogP1.62
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.25
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-ethenylphenyl)sulfonyloxybenzoyl]oxy-1,1-difluoroethanesulfonate
CID 176845935
1,1-difluoro-2-(4-prop-2-enoyloxybenzoyl)oxyethanesulfonate
CID 59283781
2-(1-ethenylnaphthalene-2-carbonyl)oxy-1,1-difluoroethanesulfonic acid
CID 59283776
decyl 2-ethenylbenzoate
CID 139672721
1,1-difluoro-2-(1H-pyrrole-3-carbonyloxy)ethanesulfonate
CID 155610354
2-[2-(5-ethenyl-2-hydroxybenzoyl)oxy-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonate
CID 177295117
1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;triphenylphosphanium
CID 161059869
ethane;ethene;1-(2-ethenylphenyl)-2,2,2-trifluoroethanone
CID 144759279
tris(2-ethenylbenzoate);iron(3+)
CID 18680456
CID 173313975
CID 173313975
sodium 2-ethenylbenzoate
CID 23721872
1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;(4-fluorophenyl)-diphenylsulfanium
CID 87943586

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethenylbenzoyl)oxy-1,1-difluoroethanesulfonate?
The IUPAC name of 2-(2-ethenylbenzoyl)oxy-1,1-difluoroethanesulfonate (CID 59283783) is 2-(2-ethenylbenzoyl)oxy-1,1-difluoroethanesulfonate.
What is the SMILES notation for 2-(2-ethenylbenzoyl)oxy-1,1-difluoroethanesulfonate?
The canonical SMILES for 2-(2-ethenylbenzoyl)oxy-1,1-difluoroethanesulfonate is C=Cc1ccccc1C(=O)OCC(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 2-(2-ethenylbenzoyl)oxy-1,1-difluoroethanesulfonate?
The InChIKey is KJZGKCJUKSQSKD-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H10F2O5S/c1-2-8-5-3-4-6-9(8)10(14)18-7-11(12,13)19(15,16)17/h2-6H,1,7H2,(H,15,16,17)/p-1.
What are the key properties of 2-(2-ethenylbenzoyl)oxy-1,1-difluoroethanesulfonate?
2-(2-ethenylbenzoyl)oxy-1,1-difluoroethanesulfonate has a molecular weight of 291.25 g/mol, XLogP of 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethenylbenzoyl)oxy-1,1-difluoroethanesulfonate is sourced from PubChem (CID 59283783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).