4-ethenyl-2,5,6-trifluoro-3-prop-1-en-2-ylcyclohexa-1,3-diene-1-sulfonic acid

C11H11F3O3S — CID 123926765

IUPAC4-ethenyl-2,5,6-trifluoro-3-prop-1-en-2-ylcyclohexa-1,3-diene-1-sulfonic acid
SMILESC=CC1=C(C(=C)C)C(F)=C(S(=O)(=O)O)C(F)C1F
InChIInChI=1S/C11H11F3O3S/c1-4-6-7(5(2)3)9(13)11(18(15,16)17)10(14)8(6)12/h4,8,10H,1-2H2,3H3,(H,15,16,17)
InChIKeyIGWYCWKIWYUWAD-UHFFFAOYSA-N
MW280.27 g/mol
LogP2.80
Rot. Bonds3

About 4-ethenyl-2,5,6-trifluoro-3-prop-1-en-2-ylcyclohexa-1,3-diene-1-sulfonic acid

4-ethenyl-2,5,6-trifluoro-3-prop-1-en-2-ylcyclohexa-1,3-diene-1-sulfonic acid (PubChem CID 123926765) has the molecular formula C11H11F3O3S and a molecular weight of 280.27 g/mol. Its IUPAC name is 4-ethenyl-2,5,6-trifluoro-3-prop-1-en-2-ylcyclohexa-1,3-diene-1-sulfonic acid.

Molecular Properties

Compound Name4-ethenyl-2,5,6-trifluoro-3-prop-1-en-2-ylcyclohexa-1,3-diene-1-sulfonic acid
PubChem CID123926765
Molecular FormulaC11H11F3O3S
Molecular Weight280.27 g/mol
Exact Mass280.04
IUPAC Name4-ethenyl-2,5,6-trifluoro-3-prop-1-en-2-ylcyclohexa-1,3-diene-1-sulfonic acid
SMILESC=CC1=C(C(=C)C)C(F)=C(S(=O)(=O)O)C(F)C1F
InChIInChI=1S/C11H11F3O3S/c1-4-6-7(5(2)3)9(13)11(18(15,16)17)10(14)8(6)12/h4,8,10H,1-2H2,3H3,(H,15,16,17)
InChIKeyIGWYCWKIWYUWAD-UHFFFAOYSA-N
XLogP2.80
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 52.80
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

Paraxylenesulfonic acid
CID 57065070
m-Xylolsulfonsaure
CID 129644396
1-Methyl-4-(trifluoromethylsulfonyl)cyclohexa-1,3-diene
CID 71018104
5-(Fluoromethylidene)-6-methylhepta-1,3-diene-2-sulfonic acid
CID 72405818
4-Butyl-5,5,6,6-tetrafluorocyclohexa-1,3-diene-1-sulfonic acid
CID 88488795
2,4-Difluorocyclohexa-1,5-diene-1-sulfonic acid
CID 88992426
2,3,4-Trifluorocyclohexa-1,5-diene-1-sulfonic acid
CID 89038049
3-(Trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid
CID 89277585
(3E,5E)-7,7,7-trifluoro-5-(trifluoromethyl)hepta-3,5-diene-3-sulfonic acid
CID 89277718
5-(Trifluoromethyl)cyclohexa-1,5-diene-1-sulfonic acid
CID 89774548
(4R)-2,4-difluorocyclohexa-1,5-diene-1-sulfonic acid
CID 90055942
4-Ethenyl-2,3,5,6-tetrafluorocyclohexa-1,3-diene-1-sulfonic acid
CID 91042551

Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-2,5,6-trifluoro-3-prop-1-en-2-ylcyclohexa-1,3-diene-1-sulfonic acid?
The IUPAC name of 4-ethenyl-2,5,6-trifluoro-3-prop-1-en-2-ylcyclohexa-1,3-diene-1-sulfonic acid (CID 123926765) is 4-ethenyl-2,5,6-trifluoro-3-prop-1-en-2-ylcyclohexa-1,3-diene-1-sulfonic acid.
What is the SMILES notation for 4-ethenyl-2,5,6-trifluoro-3-prop-1-en-2-ylcyclohexa-1,3-diene-1-sulfonic acid?
The canonical SMILES for 4-ethenyl-2,5,6-trifluoro-3-prop-1-en-2-ylcyclohexa-1,3-diene-1-sulfonic acid is C=CC1=C(C(=C)C)C(F)=C(S(=O)(=O)O)C(F)C1F.
What is the InChIKey of 4-ethenyl-2,5,6-trifluoro-3-prop-1-en-2-ylcyclohexa-1,3-diene-1-sulfonic acid?
The InChIKey is IGWYCWKIWYUWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O3S/c1-4-6-7(5(2)3)9(13)11(18(15,16)17)10(14)8(6)12/h4,8,10H,1-2H2,3H3,(H,15,16,17).
What are the key properties of 4-ethenyl-2,5,6-trifluoro-3-prop-1-en-2-ylcyclohexa-1,3-diene-1-sulfonic acid?
4-ethenyl-2,5,6-trifluoro-3-prop-1-en-2-ylcyclohexa-1,3-diene-1-sulfonic acid has a molecular weight of 280.27 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-2,5,6-trifluoro-3-prop-1-en-2-ylcyclohexa-1,3-diene-1-sulfonic acid is sourced from PubChem (CID 123926765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).