2,3,5,6-tetrafluoro-4-methylcyclohexa-2,4-diene-1-sulfonic acid

C7H6F4O3S — CID 163929701

IUPAC2,3,5,6-tetrafluoro-4-methylcyclohexa-2,4-diene-1-sulfonic acid
SMILESCC1=C(F)C(F)C(S(=O)(=O)O)C(F)=C1F
InChIInChI=1S/C7H6F4O3S/c1-2-3(8)5(10)7(15(12,13)14)6(11)4(2)9/h5,7H,1H3,(H,12,13,14)
InChIKeyRHQOCTJKRYFHMY-UHFFFAOYSA-N
MW246.18 g/mol
LogP1.99
Rot. Bonds1

About 2,3,5,6-tetrafluoro-4-methylcyclohexa-2,4-diene-1-sulfonic acid

2,3,5,6-tetrafluoro-4-methylcyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 163929701) has the molecular formula C7H6F4O3S and a molecular weight of 246.18 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-methylcyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-methylcyclohexa-2,4-diene-1-sulfonic acid
PubChem CID163929701
Molecular FormulaC7H6F4O3S
Molecular Weight246.18 g/mol
Exact Mass246.00
IUPAC Name2,3,5,6-tetrafluoro-4-methylcyclohexa-2,4-diene-1-sulfonic acid
SMILESCC1=C(F)C(F)C(S(=O)(=O)O)C(F)=C1F
InChIInChI=1S/C7H6F4O3S/c1-2-3(8)5(10)7(15(12,13)14)6(11)4(2)9/h5,7H,1H3,(H,12,13,14)
InChIKeyRHQOCTJKRYFHMY-UHFFFAOYSA-N
XLogP1.99
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.18
LogP ≤ 51.99
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 2,3,5,6-tetrafluoro-4-methylcyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of 2,3,5,6-tetrafluoro-4-methylcyclohexa-2,4-diene-1-sulfonic acid (CID 163929701) is 2,3,5,6-tetrafluoro-4-methylcyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-methylcyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-methylcyclohexa-2,4-diene-1-sulfonic acid is CC1=C(F)C(F)C(S(=O)(=O)O)C(F)=C1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-methylcyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is RHQOCTJKRYFHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F4O3S/c1-2-3(8)5(10)7(15(12,13)14)6(11)4(2)9/h5,7H,1H3,(H,12,13,14).
What are the key properties of 2,3,5,6-tetrafluoro-4-methylcyclohexa-2,4-diene-1-sulfonic acid?
2,3,5,6-tetrafluoro-4-methylcyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 246.18 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-methylcyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 163929701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).