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

C8H5F4O3S- — CID 91042551

IUPAC4-ethenyl-2,3,5,6-tetrafluorocyclohexa-1,3-diene-1-sulfonic acid
SMILESC=[C-]C1=C(F)C(F)=C(S(=O)(=O)O)C(F)C1F
InChIInChI=1S/C8H5F4O3S/c1-2-3-4(9)6(11)8(16(13,14)15)7(12)5(3)10/h4,6H,1H2,(H,13,14,15)/q-1
InChIKeyPEOOWUZEMOIFLL-UHFFFAOYSA-N
MW257.18 g/mol
LogP1.96
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 91042551) has the molecular formula C8H5F4O3S- and a molecular weight of 257.18 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 CID91042551
Molecular FormulaC8H5F4O3S-
Molecular Weight257.18 g/mol
Exact Mass256.99
IUPAC Name4-ethenyl-2,3,5,6-tetrafluorocyclohexa-1,3-diene-1-sulfonic acid
SMILESC=[C-]C1=C(F)C(F)=C(S(=O)(=O)O)C(F)C1F
InChIInChI=1S/C8H5F4O3S/c1-2-3-4(9)6(11)8(16(13,14)15)7(12)5(3)10/h4,6H,1H2,(H,13,14,15)/q-1
InChIKeyPEOOWUZEMOIFLL-UHFFFAOYSA-N
XLogP1.96
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.18
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3,4,5,6-Pentafluorocyclohexa-2,4-diene-1-sulfonic acid
CID 21872531
2,3,5,6-Tetrafluorocyclohexa-1,3-diene-1-sulfonic acid
CID 88860475
3,5-Bis(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonic acid
CID 88881889
3,5-Bis(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid
CID 89277580
2,3,4,6-Tetrafluorocyclohexa-1,3-diene-1-sulfonic acid
CID 89277581
(6S)-2,3,4,6-tetrafluorocyclohexa-1,3-diene-1-sulfonic acid
CID 89277583
3-(Trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid
CID 89277585
(5R)-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid
CID 89325197
(5S)-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid
CID 89325285
5-(Trifluoromethyl)cyclohexa-1,5-diene-1-sulfonic acid
CID 89774548
2,3,4,5,6-Pentafluoro-6-methylcyclohexa-1,3-diene-1-sulfonic acid
CID 89932888
2,3,5,6-Tetrafluoro-4-methylcyclohexa-1,3-diene-1-sulfonic acid
CID 90968295

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 91042551) 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=[C-]C1=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 PEOOWUZEMOIFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F4O3S/c1-2-3-4(9)6(11)8(16(13,14)15)7(12)5(3)10/h4,6H,1H2,(H,13,14,15)/q-1.
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 257.18 g/mol, XLogP of 1.96, 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 91042551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).