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

C13H17FO3S — CID 123572396

IUPAC4-ethenyl-5-fluoro-2,6-dimethyl-3-prop-1-en-2-ylcyclohexa-1,3-diene-1-sulfonic acid
SMILESC=CC1=C(C(=C)C)C(C)=C(S(=O)(=O)O)C(C)C1F
InChIInChI=1S/C13H17FO3S/c1-6-10-11(7(2)3)8(4)13(18(15,16)17)9(5)12(10)14/h6,9,12H,1-2H2,3-5H3,(H,15,16,17)
InChIKeyYYQBRYUPLSAREB-UHFFFAOYSA-N
MW272.34 g/mol
LogP3.19
Rot. Bonds3

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

4-ethenyl-5-fluoro-2,6-dimethyl-3-prop-1-en-2-ylcyclohexa-1,3-diene-1-sulfonic acid (PubChem CID 123572396) has the molecular formula C13H17FO3S and a molecular weight of 272.34 g/mol. Its IUPAC name is 4-ethenyl-5-fluoro-2,6-dimethyl-3-prop-1-en-2-ylcyclohexa-1,3-diene-1-sulfonic acid.

Molecular Properties

Compound Name4-ethenyl-5-fluoro-2,6-dimethyl-3-prop-1-en-2-ylcyclohexa-1,3-diene-1-sulfonic acid
PubChem CID123572396
Molecular FormulaC13H17FO3S
Molecular Weight272.34 g/mol
Exact Mass272.09
IUPAC Name4-ethenyl-5-fluoro-2,6-dimethyl-3-prop-1-en-2-ylcyclohexa-1,3-diene-1-sulfonic acid
SMILESC=CC1=C(C(=C)C)C(C)=C(S(=O)(=O)O)C(C)C1F
InChIInChI=1S/C13H17FO3S/c1-6-10-11(7(2)3)8(4)13(18(15,16)17)9(5)12(10)14/h6,9,12H,1-2H2,3-5H3,(H,15,16,17)
InChIKeyYYQBRYUPLSAREB-UHFFFAOYSA-N
XLogP3.19
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.19
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

Xylene Sulfonic Acid
CID 71775949
Paraxylenesulfonic acid
CID 57065070
m-Xylolsulfonsaure
CID 129644396
Sodium m-xylenesulfonate
CID 129727386
6-Fluoro-4-methyl-1-octylcyclohexa-2,4-diene-1-sulfonic acid
CID 21616135
(3Z,5E)-5-(fluoromethylidene)-6-methylhepta-1,3-diene-2-sulfonate
CID 58734652
5-(Fluoromethylidene)-6-methylhepta-1,3-diene-2-sulfonic acid
CID 72405818
(1R,6S)-6-(2-fluorooctyl)-1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid
CID 88511182
1,3,5-Trimethylcyclohexa-2,4-diene-1-sulfonyl fluoride
CID 88606925
5-Fluoro-4,6,6-trimethyl-1-propylcyclohexa-2,4-diene-1-sulfonic acid
CID 88644913
3,5-Bis(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonic acid
CID 88881889
2-Ethyl-5,6-difluoro-3,4-bis(prop-1-en-2-yl)cyclohexa-1,3-diene-1-sulfonic acid
CID 123528032

Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-5-fluoro-2,6-dimethyl-3-prop-1-en-2-ylcyclohexa-1,3-diene-1-sulfonic acid?
The IUPAC name of 4-ethenyl-5-fluoro-2,6-dimethyl-3-prop-1-en-2-ylcyclohexa-1,3-diene-1-sulfonic acid (CID 123572396) is 4-ethenyl-5-fluoro-2,6-dimethyl-3-prop-1-en-2-ylcyclohexa-1,3-diene-1-sulfonic acid.
What is the SMILES notation for 4-ethenyl-5-fluoro-2,6-dimethyl-3-prop-1-en-2-ylcyclohexa-1,3-diene-1-sulfonic acid?
The canonical SMILES for 4-ethenyl-5-fluoro-2,6-dimethyl-3-prop-1-en-2-ylcyclohexa-1,3-diene-1-sulfonic acid is C=CC1=C(C(=C)C)C(C)=C(S(=O)(=O)O)C(C)C1F.
What is the InChIKey of 4-ethenyl-5-fluoro-2,6-dimethyl-3-prop-1-en-2-ylcyclohexa-1,3-diene-1-sulfonic acid?
The InChIKey is YYQBRYUPLSAREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO3S/c1-6-10-11(7(2)3)8(4)13(18(15,16)17)9(5)12(10)14/h6,9,12H,1-2H2,3-5H3,(H,15,16,17).
What are the key properties of 4-ethenyl-5-fluoro-2,6-dimethyl-3-prop-1-en-2-ylcyclohexa-1,3-diene-1-sulfonic acid?
4-ethenyl-5-fluoro-2,6-dimethyl-3-prop-1-en-2-ylcyclohexa-1,3-diene-1-sulfonic acid has a molecular weight of 272.34 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-5-fluoro-2,6-dimethyl-3-prop-1-en-2-ylcyclohexa-1,3-diene-1-sulfonic acid is sourced from PubChem (CID 123572396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).