1-fluoro-6,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid

C8H11FO3S — CID 174418404

IUPAC1-fluoro-6,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid
SMILESCC1(C)C=CC=CC1(F)S(=O)(=O)O
InChIInChI=1S/C8H11FO3S/c1-7(2)5-3-4-6-8(7,9)13(10,11)12/h3-6H,1-2H3,(H,10,11,12)
InChIKeyQYPSPWZCJJSNEI-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.69
Rot. Bonds1

About 1-fluoro-6,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid

1-fluoro-6,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 174418404) has the molecular formula C8H11FO3S and a molecular weight of 206.24 g/mol. Its IUPAC name is 1-fluoro-6,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name1-fluoro-6,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid
PubChem CID174418404
Molecular FormulaC8H11FO3S
Molecular Weight206.24 g/mol
Exact Mass206.04
IUPAC Name1-fluoro-6,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid
SMILESCC1(C)C=CC=CC1(F)S(=O)(=O)O
InChIInChI=1S/C8H11FO3S/c1-7(2)5-3-4-6-8(7,9)13(10,11)12/h3-6H,1-2H3,(H,10,11,12)
InChIKeyQYPSPWZCJJSNEI-UHFFFAOYSA-N
XLogP1.69
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.69
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
1-Toluenesulfonic acid
CID 46835679
Paraxylenesulfonic acid
CID 57065070
5-(Fluoromethylidene)-6-methylhepta-1,3-diene-2-sulfonic acid
CID 72405818
6,6-Bis(1-fluoroethenyl)-4-methylcyclohexa-2,4-diene-1-sulfonic acid
CID 118073737
4-Ethenyl-5-fluoro-2,6-dimethyl-3-prop-1-en-2-ylcyclohexa-1,3-diene-1-sulfonic acid
CID 123572396
5-Methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid
CID 123654950
4-Ethenyl-2,5,6-trifluoro-3-prop-1-en-2-ylcyclohexa-1,3-diene-1-sulfonic acid
CID 123926765
6,6-Bis(1-fluoroethyl)-4-methylcyclohexa-2,4-diene-1-sulfonic acid
CID 138691696
6-Fluoro-4-methylcyclohexa-1,5-diene-1-sulfonic acid
CID 149935253
6-Fluoro-1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid
CID 152294392
4-Fluoro-4-methylcyclohexa-1,5-diene-1-sulfonyl chloride
CID 153970306

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-6,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of 1-fluoro-6,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid (CID 174418404) is 1-fluoro-6,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 1-fluoro-6,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for 1-fluoro-6,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid is CC1(C)C=CC=CC1(F)S(=O)(=O)O.
What is the InChIKey of 1-fluoro-6,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is QYPSPWZCJJSNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FO3S/c1-7(2)5-3-4-6-8(7,9)13(10,11)12/h3-6H,1-2H3,(H,10,11,12).
What are the key properties of 1-fluoro-6,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid?
1-fluoro-6,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 206.24 g/mol, XLogP of 1.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-6,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 174418404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).