4-(4-ethenylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid

C15H8F4O5S — CID 58363921

IUPAC4-(4-ethenylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
SMILESC=Cc1ccc(C(=O)Oc2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)cc1
InChIInChI=1S/C15H8F4O5S/c1-2-7-3-5-8(6-4-7)15(20)24-13-9(16)11(18)14(25(21,22)23)12(19)10(13)17/h2-6H,1H2,(H,21,22,23)
InChIKeyBMQWNBIFUGMMTG-UHFFFAOYSA-N
MW376.28 g/mol
LogP3.35
Rot. Bonds4

About 4-(4-ethenylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid

4-(4-ethenylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid (PubChem CID 58363921) has the molecular formula C15H8F4O5S and a molecular weight of 376.28 g/mol. Its IUPAC name is 4-(4-ethenylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid.

Molecular Properties

Compound Name4-(4-ethenylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
PubChem CID58363921
Molecular FormulaC15H8F4O5S
Molecular Weight376.28 g/mol
Exact Mass376.00
IUPAC Name4-(4-ethenylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
SMILESC=Cc1ccc(C(=O)Oc2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)cc1
InChIInChI=1S/C15H8F4O5S/c1-2-7-3-5-8(6-4-7)15(20)24-13-9(16)11(18)14(25(21,22)23)12(19)10(13)17/h2-6H,1H2,(H,21,22,23)
InChIKeyBMQWNBIFUGMMTG-UHFFFAOYSA-N
XLogP3.35
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.28
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) 4-[4-[6-(4-ethenylphenoxy)hexoxy]phenyl]benzoate
CID 102125037
2,3,5,6-tetrafluoro-4-[4-(2,4,6-tribromobenzoyl)oxybenzoyl]oxybenzenesulfonic acid
CID 176596832
4-(4-ethenyl-2,6-diiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 176607352
2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentaiodobenzoyl)oxybenzenesulfonic acid
CID 153471684
4-(2-chloro-5-iodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 153471634
(2,3,4,5,6-pentafluorophenyl) 4-(prop-2-enoylamino)benzoate
CID 71412819
ethane;(2,3,4,5,6-pentafluorophenyl) 4-hydroxybenzoate
CID 143222867
4-[4-bromo-3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 176607340
2,3,5,6-tetrafluoro-4-[2-(4-iodobenzoyl)oxyethoxy]benzenesulfonic acid
CID 176596866
(2-methylphenyl) 4-ethenylbenzoate
CID 101047505
4-(4-butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 58364160
(4-bromophenyl) 4-ethenylbenzoate
CID 102322748

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethenylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid?
The IUPAC name of 4-(4-ethenylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid (CID 58363921) is 4-(4-ethenylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid.
What is the SMILES notation for 4-(4-ethenylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid?
The canonical SMILES for 4-(4-ethenylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid is C=Cc1ccc(C(=O)Oc2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)cc1.
What is the InChIKey of 4-(4-ethenylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid?
The InChIKey is BMQWNBIFUGMMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F4O5S/c1-2-7-3-5-8(6-4-7)15(20)24-13-9(16)11(18)14(25(21,22)23)12(19)10(13)17/h2-6H,1H2,(H,21,22,23).
What are the key properties of 4-(4-ethenylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid?
4-(4-ethenylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid has a molecular weight of 376.28 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethenylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid is sourced from PubChem (CID 58363921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).