2,3,5,6-tetrafluoro-4-[4-oxo-4-(2-phenylethoxy)but-2-enoyl]oxybenzenesulfonic acid

C18H12F4O7S — CID 76661221

IUPAC2,3,5,6-tetrafluoro-4-[4-oxo-4-(2-phenylethoxy)but-2-enoyl]oxybenzenesulfonic acid
SMILESO=C(C=CC(=O)Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)OCCc1ccccc1
InChIInChI=1S/C18H12F4O7S/c19-13-15(21)18(30(25,26)27)16(22)14(20)17(13)29-12(24)7-6-11(23)28-9-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,25,26,27)
InChIKeyGLQMMSAHEXCFNG-UHFFFAOYSA-N
MW448.35 g/mol
LogP2.74
Rot. Bonds7

About 2,3,5,6-tetrafluoro-4-[4-oxo-4-(2-phenylethoxy)but-2-enoyl]oxybenzenesulfonic acid

2,3,5,6-tetrafluoro-4-[4-oxo-4-(2-phenylethoxy)but-2-enoyl]oxybenzenesulfonic acid (PubChem CID 76661221) has the molecular formula C18H12F4O7S and a molecular weight of 448.35 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[4-oxo-4-(2-phenylethoxy)but-2-enoyl]oxybenzenesulfonic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[4-oxo-4-(2-phenylethoxy)but-2-enoyl]oxybenzenesulfonic acid
PubChem CID76661221
Molecular FormulaC18H12F4O7S
Molecular Weight448.35 g/mol
Exact Mass448.02
IUPAC Name2,3,5,6-tetrafluoro-4-[4-oxo-4-(2-phenylethoxy)but-2-enoyl]oxybenzenesulfonic acid
SMILESO=C(C=CC(=O)Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)OCCc1ccccc1
InChIInChI=1S/C18H12F4O7S/c19-13-15(21)18(30(25,26)27)16(22)14(20)17(13)29-12(24)7-6-11(23)28-9-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,25,26,27)
InChIKeyGLQMMSAHEXCFNG-UHFFFAOYSA-N
XLogP2.74
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

6,8-Difluoro-3-(4-methoxyphenyl)sulfonylchromen-2-one
CID 7246278
Fumaric acid, 2-phenethyl 2-fluorophenyl ester
CID 91703749
6-Fluoro-3-(4-methoxyphenyl)sulfonylchromen-2-one
CID 7246276
Benzenesulfonic acid, 4-(benzoyloxy)-
CID 11022224
ethyl (E)-3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methylprop-2-enoate
CID 12016767
2-Oxo-2H-1-benzopyran-6-sulphonic acid
CID 16205040
4-[(4-Fluorophenyl)methoxy]benzenesulfonic acid
CID 18179457
2-Oxo-4-(trifluoromethyl)chromene-6-sulfonic acid
CID 22055317
(2-Oxochromen-4-yl) 2,3,4,5,6-pentafluorobenzenesulfonate
CID 57713609
3-(2,6-Difluoro-4-phenylmethoxyphenyl)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 57751377
2,3,5,6-tetrafluoro-4-[(Z)-4-oxo-4-(2-phenylethoxy)but-2-enoyl]oxybenzenesulfonic acid
CID 58078955
4-(4-Ethenylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 58363921

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[4-oxo-4-(2-phenylethoxy)but-2-enoyl]oxybenzenesulfonic acid?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[4-oxo-4-(2-phenylethoxy)but-2-enoyl]oxybenzenesulfonic acid (CID 76661221) is 2,3,5,6-tetrafluoro-4-[4-oxo-4-(2-phenylethoxy)but-2-enoyl]oxybenzenesulfonic acid.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[4-oxo-4-(2-phenylethoxy)but-2-enoyl]oxybenzenesulfonic acid?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[4-oxo-4-(2-phenylethoxy)but-2-enoyl]oxybenzenesulfonic acid is O=C(C=CC(=O)Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)OCCc1ccccc1.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[4-oxo-4-(2-phenylethoxy)but-2-enoyl]oxybenzenesulfonic acid?
The InChIKey is GLQMMSAHEXCFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F4O7S/c19-13-15(21)18(30(25,26)27)16(22)14(20)17(13)29-12(24)7-6-11(23)28-9-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,25,26,27).
What are the key properties of 2,3,5,6-tetrafluoro-4-[4-oxo-4-(2-phenylethoxy)but-2-enoyl]oxybenzenesulfonic acid?
2,3,5,6-tetrafluoro-4-[4-oxo-4-(2-phenylethoxy)but-2-enoyl]oxybenzenesulfonic acid has a molecular weight of 448.35 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[4-oxo-4-(2-phenylethoxy)but-2-enoyl]oxybenzenesulfonic acid is sourced from PubChem (CID 76661221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).