1-ethenyl-2,3,4,5,6-pentafluorocyclohexa-2,4-diene-1-sulfonic acid

C8H5F5O3S — CID 175042940

IUPAC1-ethenyl-2,3,4,5,6-pentafluorocyclohexa-2,4-diene-1-sulfonic acid
SMILESC=CC1(S(=O)(=O)O)C(F)=C(F)C(F)=C(F)C1F
InChIInChI=1S/C8H5F5O3S/c1-2-8(17(14,15)16)6(12)4(10)3(9)5(11)7(8)13/h2,6H,1H2,(H,14,15,16)
InChIKeyNEBWIEOURYCNDE-UHFFFAOYSA-N
MW276.18 g/mol
LogP2.45
Rot. Bonds2

About 1-ethenyl-2,3,4,5,6-pentafluorocyclohexa-2,4-diene-1-sulfonic acid

1-ethenyl-2,3,4,5,6-pentafluorocyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 175042940) has the molecular formula C8H5F5O3S and a molecular weight of 276.18 g/mol. Its IUPAC name is 1-ethenyl-2,3,4,5,6-pentafluorocyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name1-ethenyl-2,3,4,5,6-pentafluorocyclohexa-2,4-diene-1-sulfonic acid
PubChem CID175042940
Molecular FormulaC8H5F5O3S
Molecular Weight276.18 g/mol
Exact Mass275.99
IUPAC Name1-ethenyl-2,3,4,5,6-pentafluorocyclohexa-2,4-diene-1-sulfonic acid
SMILESC=CC1(S(=O)(=O)O)C(F)=C(F)C(F)=C(F)C1F
InChIInChI=1S/C8H5F5O3S/c1-2-8(17(14,15)16)6(12)4(10)3(9)5(11)7(8)13/h2,6H,1H2,(H,14,15,16)
InChIKeyNEBWIEOURYCNDE-UHFFFAOYSA-N
XLogP2.45
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.18
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-2,3,4,5,6-pentafluorocyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of 1-ethenyl-2,3,4,5,6-pentafluorocyclohexa-2,4-diene-1-sulfonic acid (CID 175042940) is 1-ethenyl-2,3,4,5,6-pentafluorocyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 1-ethenyl-2,3,4,5,6-pentafluorocyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for 1-ethenyl-2,3,4,5,6-pentafluorocyclohexa-2,4-diene-1-sulfonic acid is C=CC1(S(=O)(=O)O)C(F)=C(F)C(F)=C(F)C1F.
What is the InChIKey of 1-ethenyl-2,3,4,5,6-pentafluorocyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is NEBWIEOURYCNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F5O3S/c1-2-8(17(14,15)16)6(12)4(10)3(9)5(11)7(8)13/h2,6H,1H2,(H,14,15,16).
What are the key properties of 1-ethenyl-2,3,4,5,6-pentafluorocyclohexa-2,4-diene-1-sulfonic acid?
1-ethenyl-2,3,4,5,6-pentafluorocyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 276.18 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-2,3,4,5,6-pentafluorocyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 175042940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).