2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonic acid

C10H6F4O5S — CID 46737777

IUPAC2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonic acid
SMILESC=C(C)C(=O)Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F
InChIInChI=1S/C10H6F4O5S/c1-3(2)10(15)19-8-4(11)6(13)9(20(16,17)18)7(14)5(8)12/h1H2,2H3,(H,16,17,18)
InChIKeyZLVYNTRKEGIGNC-UHFFFAOYSA-N
MW314.21 g/mol
LogP1.97
Rot. Bonds3

About 2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonic acid

2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonic acid (PubChem CID 46737777) has the molecular formula C10H6F4O5S and a molecular weight of 314.21 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonic acid
PubChem CID46737777
Molecular FormulaC10H6F4O5S
Molecular Weight314.21 g/mol
Exact Mass313.99
IUPAC Name2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonic acid
SMILESC=C(C)C(=O)Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F
InChIInChI=1S/C10H6F4O5S/c1-3(2)10(15)19-8-4(11)6(13)9(20(16,17)18)7(14)5(8)12/h1H2,2H3,(H,16,17,18)
InChIKeyZLVYNTRKEGIGNC-UHFFFAOYSA-N
XLogP1.97
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Pentynoic acid sulfotetrafluorophenyl ester
CID 156598489
4-(Pivaloyloxy)benzenesulfonic acid
CID 18429103
4-Ethoxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 15064550
4-(2,2,2-Trifluoroacetyl)oxybenzenesulfonic acid
CID 15510228
4-(2-Methylprop-2-enoyloxy)benzenesulfonic acid
CID 18429108
Sodium 4-(2-methylprop-2-enoyloxy)benzenesulfonate
CID 23717481
4-(2,2-Dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzenesulfonate
CID 57817336
4-(2,2-Dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 57817337
2,3,5,6-Tetrafluoro-4-(methacryloyloxy)benzenesulfonate
CID 57817342
4-[3-(2,2-Dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 58030986
4-[2-(2,2-Dimethylbutanoyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 58031034
2,3,5,6-Tetrafluoro-4-(2-methylbutanoyloxy)benzenesulfonate
CID 58037093

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonic acid?
The IUPAC name of 2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonic acid (CID 46737777) is 2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonic acid.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonic acid?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonic acid is C=C(C)C(=O)Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonic acid?
The InChIKey is ZLVYNTRKEGIGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F4O5S/c1-3(2)10(15)19-8-4(11)6(13)9(20(16,17)18)7(14)5(8)12/h1H2,2H3,(H,16,17,18).
What are the key properties of 2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonic acid?
2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonic acid has a molecular weight of 314.21 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonic acid is sourced from PubChem (CID 46737777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).