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

C8H6F4O3S — CID 91042552

IUPAC4-ethenyl-2,3,5,6-tetrafluorocyclohexa-1,3-diene-1-sulfonic acid
SMILESC=CC1=C(F)C(F)=C(S(=O)(=O)O)C(F)C1F
InChIInChI=1S/C8H6F4O3S/c1-2-3-4(9)6(11)8(16(13,14)15)7(12)5(3)10/h2,4,6H,1H2,(H,13,14,15)
InChIKeyLABYKJAWPCAUOR-UHFFFAOYSA-N
MW258.19 g/mol
LogP2.15
Rot. Bonds2

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

4-ethenyl-2,3,5,6-tetrafluorocyclohexa-1,3-diene-1-sulfonic acid (PubChem CID 91042552) has the molecular formula C8H6F4O3S and a molecular weight of 258.19 g/mol. Its IUPAC name is 4-ethenyl-2,3,5,6-tetrafluorocyclohexa-1,3-diene-1-sulfonic acid.

Molecular Properties

Compound Name4-ethenyl-2,3,5,6-tetrafluorocyclohexa-1,3-diene-1-sulfonic acid
PubChem CID91042552
Molecular FormulaC8H6F4O3S
Molecular Weight258.19 g/mol
Exact Mass258.00
IUPAC Name4-ethenyl-2,3,5,6-tetrafluorocyclohexa-1,3-diene-1-sulfonic acid
SMILESC=CC1=C(F)C(F)=C(S(=O)(=O)O)C(F)C1F
InChIInChI=1S/C8H6F4O3S/c1-2-3-4(9)6(11)8(16(13,14)15)7(12)5(3)10/h2,4,6H,1H2,(H,13,14,15)
InChIKeyLABYKJAWPCAUOR-UHFFFAOYSA-N
XLogP2.15
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.19
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-2,3,5,6-tetrafluorocyclohexa-1,3-diene-1-sulfonic acid?
The IUPAC name of 4-ethenyl-2,3,5,6-tetrafluorocyclohexa-1,3-diene-1-sulfonic acid (CID 91042552) is 4-ethenyl-2,3,5,6-tetrafluorocyclohexa-1,3-diene-1-sulfonic acid.
What is the SMILES notation for 4-ethenyl-2,3,5,6-tetrafluorocyclohexa-1,3-diene-1-sulfonic acid?
The canonical SMILES for 4-ethenyl-2,3,5,6-tetrafluorocyclohexa-1,3-diene-1-sulfonic acid is C=CC1=C(F)C(F)=C(S(=O)(=O)O)C(F)C1F.
What is the InChIKey of 4-ethenyl-2,3,5,6-tetrafluorocyclohexa-1,3-diene-1-sulfonic acid?
The InChIKey is LABYKJAWPCAUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F4O3S/c1-2-3-4(9)6(11)8(16(13,14)15)7(12)5(3)10/h2,4,6H,1H2,(H,13,14,15).
What are the key properties of 4-ethenyl-2,3,5,6-tetrafluorocyclohexa-1,3-diene-1-sulfonic acid?
4-ethenyl-2,3,5,6-tetrafluorocyclohexa-1,3-diene-1-sulfonic acid has a molecular weight of 258.19 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-2,3,5,6-tetrafluorocyclohexa-1,3-diene-1-sulfonic acid is sourced from PubChem (CID 91042552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).