5-fluoro-4,6,6-trimethyl-1-propylcyclohexa-2,4-diene-1-sulfonic acid

C12H19FO3S — CID 88644913

IUPAC5-fluoro-4,6,6-trimethyl-1-propylcyclohexa-2,4-diene-1-sulfonic acid
SMILESCCCC1(S(=O)(=O)O)C=CC(C)=C(F)C1(C)C
InChIInChI=1S/C12H19FO3S/c1-5-7-12(17(14,15)16)8-6-9(2)10(13)11(12,3)4/h6,8H,5,7H2,1-4H3,(H,14,15,16)
InChIKeyYAQWTNPQKXIZNC-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.25
Rot. Bonds3

About 5-fluoro-4,6,6-trimethyl-1-propylcyclohexa-2,4-diene-1-sulfonic acid

5-fluoro-4,6,6-trimethyl-1-propylcyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 88644913) has the molecular formula C12H19FO3S and a molecular weight of 262.35 g/mol. Its IUPAC name is 5-fluoro-4,6,6-trimethyl-1-propylcyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name5-fluoro-4,6,6-trimethyl-1-propylcyclohexa-2,4-diene-1-sulfonic acid
PubChem CID88644913
Molecular FormulaC12H19FO3S
Molecular Weight262.35 g/mol
Exact Mass262.10
IUPAC Name5-fluoro-4,6,6-trimethyl-1-propylcyclohexa-2,4-diene-1-sulfonic acid
SMILESCCCC1(S(=O)(=O)O)C=CC(C)=C(F)C1(C)C
InChIInChI=1S/C12H19FO3S/c1-5-7-12(17(14,15)16)8-6-9(2)10(13)11(12,3)4/h6,8H,5,7H2,1-4H3,(H,14,15,16)
InChIKeyYAQWTNPQKXIZNC-UHFFFAOYSA-N
XLogP3.25
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.25
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 5-fluoro-4,6,6-trimethyl-1-propylcyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of 5-fluoro-4,6,6-trimethyl-1-propylcyclohexa-2,4-diene-1-sulfonic acid (CID 88644913) is 5-fluoro-4,6,6-trimethyl-1-propylcyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 5-fluoro-4,6,6-trimethyl-1-propylcyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for 5-fluoro-4,6,6-trimethyl-1-propylcyclohexa-2,4-diene-1-sulfonic acid is CCCC1(S(=O)(=O)O)C=CC(C)=C(F)C1(C)C.
What is the InChIKey of 5-fluoro-4,6,6-trimethyl-1-propylcyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is YAQWTNPQKXIZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FO3S/c1-5-7-12(17(14,15)16)8-6-9(2)10(13)11(12,3)4/h6,8H,5,7H2,1-4H3,(H,14,15,16).
What are the key properties of 5-fluoro-4,6,6-trimethyl-1-propylcyclohexa-2,4-diene-1-sulfonic acid?
5-fluoro-4,6,6-trimethyl-1-propylcyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 262.35 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4,6,6-trimethyl-1-propylcyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 88644913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).