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

C8H8F4O3S — CID 163611030

IUPAC4-ethyl-2,3,5,6-tetrafluorocyclohexa-1,3-diene-1-sulfonic acid
SMILESCCC1=C(F)C(F)=C(S(=O)(=O)O)C(F)C1F
InChIInChI=1S/C8H8F4O3S/c1-2-3-4(9)6(11)8(16(13,14)15)7(12)5(3)10/h4,6H,2H2,1H3,(H,13,14,15)
InChIKeyHFXQSCUVOBXOGL-UHFFFAOYSA-N
MW260.21 g/mol
LogP2.38
Rot. Bonds2

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

4-ethyl-2,3,5,6-tetrafluorocyclohexa-1,3-diene-1-sulfonic acid (PubChem CID 163611030) has the molecular formula C8H8F4O3S and a molecular weight of 260.21 g/mol. Its IUPAC name is 4-ethyl-2,3,5,6-tetrafluorocyclohexa-1,3-diene-1-sulfonic acid.

Molecular Properties

Compound Name4-ethyl-2,3,5,6-tetrafluorocyclohexa-1,3-diene-1-sulfonic acid
PubChem CID163611030
Molecular FormulaC8H8F4O3S
Molecular Weight260.21 g/mol
Exact Mass260.01
IUPAC Name4-ethyl-2,3,5,6-tetrafluorocyclohexa-1,3-diene-1-sulfonic acid
SMILESCCC1=C(F)C(F)=C(S(=O)(=O)O)C(F)C1F
InChIInChI=1S/C8H8F4O3S/c1-2-3-4(9)6(11)8(16(13,14)15)7(12)5(3)10/h4,6H,2H2,1H3,(H,13,14,15)
InChIKeyHFXQSCUVOBXOGL-UHFFFAOYSA-N
XLogP2.38
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 52.38
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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Related Compounds

4-Butyl-5,5,6,6-tetrafluorocyclohexa-1,3-diene-1-sulfonic acid
CID 88488795
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
4-Ethenyl-2,3,5,6-tetrafluorocyclohexa-1,3-diene-1-sulfonic acid
CID 91042551
2-Ethyl-5,6-difluoro-3,4-bis(prop-1-en-2-yl)cyclohexa-1,3-diene-1-sulfonic acid
CID 123528032
2,5,6-Trifluoro-3,4-dimethylcyclohexa-1,3-diene-1-sulfonic acid
CID 123547802
4-Ethenyl-2,5,6-trifluoro-3-prop-1-en-2-ylcyclohexa-1,3-diene-1-sulfonic acid
CID 123926765
2,3,5,6-Tetrafluoro-4-methylcyclohexa-2,4-diene-1-sulfonic acid
CID 163929701
4-Ethenyl-2,3,5,6-tetrafluorocyclohexa-1,3-diene-1-sulfonic acid
CID 91042552
2,3,4,5,6-Pentafluoro-1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid
CID 153522558

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2,3,5,6-tetrafluorocyclohexa-1,3-diene-1-sulfonic acid?
The IUPAC name of 4-ethyl-2,3,5,6-tetrafluorocyclohexa-1,3-diene-1-sulfonic acid (CID 163611030) is 4-ethyl-2,3,5,6-tetrafluorocyclohexa-1,3-diene-1-sulfonic acid.
What is the SMILES notation for 4-ethyl-2,3,5,6-tetrafluorocyclohexa-1,3-diene-1-sulfonic acid?
The canonical SMILES for 4-ethyl-2,3,5,6-tetrafluorocyclohexa-1,3-diene-1-sulfonic acid is CCC1=C(F)C(F)=C(S(=O)(=O)O)C(F)C1F.
What is the InChIKey of 4-ethyl-2,3,5,6-tetrafluorocyclohexa-1,3-diene-1-sulfonic acid?
The InChIKey is HFXQSCUVOBXOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F4O3S/c1-2-3-4(9)6(11)8(16(13,14)15)7(12)5(3)10/h4,6H,2H2,1H3,(H,13,14,15).
What are the key properties of 4-ethyl-2,3,5,6-tetrafluorocyclohexa-1,3-diene-1-sulfonic acid?
4-ethyl-2,3,5,6-tetrafluorocyclohexa-1,3-diene-1-sulfonic acid has a molecular weight of 260.21 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2,3,5,6-tetrafluorocyclohexa-1,3-diene-1-sulfonic acid is sourced from PubChem (CID 163611030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).