6,6-bis(1-fluoroethenyl)-4-methylcyclohexa-2,4-diene-1-sulfonic acid

C11H12F2O3S — CID 118073737

IUPAC6,6-bis(1-fluoroethenyl)-4-methylcyclohexa-2,4-diene-1-sulfonic acid
SMILESC=C(F)C1(C(=C)F)C=C(C)C=CC1S(=O)(=O)O
InChIInChI=1S/C11H12F2O3S/c1-7-4-5-10(17(14,15)16)11(6-7,8(2)12)9(3)13/h4-6,10H,2-3H2,1H3,(H,14,15,16)
InChIKeyWZZDVLRFUGOHBJ-UHFFFAOYSA-N
MW262.28 g/mol
LogP2.71
Rot. Bonds3

About 6,6-bis(1-fluoroethenyl)-4-methylcyclohexa-2,4-diene-1-sulfonic acid

6,6-bis(1-fluoroethenyl)-4-methylcyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 118073737) has the molecular formula C11H12F2O3S and a molecular weight of 262.28 g/mol. Its IUPAC name is 6,6-bis(1-fluoroethenyl)-4-methylcyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name6,6-bis(1-fluoroethenyl)-4-methylcyclohexa-2,4-diene-1-sulfonic acid
PubChem CID118073737
Molecular FormulaC11H12F2O3S
Molecular Weight262.28 g/mol
Exact Mass262.05
IUPAC Name6,6-bis(1-fluoroethenyl)-4-methylcyclohexa-2,4-diene-1-sulfonic acid
SMILESC=C(F)C1(C(=C)F)C=C(C)C=CC1S(=O)(=O)O
InChIInChI=1S/C11H12F2O3S/c1-7-4-5-10(17(14,15)16)11(6-7,8(2)12)9(3)13/h4-6,10H,2-3H2,1H3,(H,14,15,16)
InChIKeyWZZDVLRFUGOHBJ-UHFFFAOYSA-N
XLogP2.71
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 52.71
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 6,6-bis(1-fluoroethenyl)-4-methylcyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of 6,6-bis(1-fluoroethenyl)-4-methylcyclohexa-2,4-diene-1-sulfonic acid (CID 118073737) is 6,6-bis(1-fluoroethenyl)-4-methylcyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 6,6-bis(1-fluoroethenyl)-4-methylcyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for 6,6-bis(1-fluoroethenyl)-4-methylcyclohexa-2,4-diene-1-sulfonic acid is C=C(F)C1(C(=C)F)C=C(C)C=CC1S(=O)(=O)O.
What is the InChIKey of 6,6-bis(1-fluoroethenyl)-4-methylcyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is WZZDVLRFUGOHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O3S/c1-7-4-5-10(17(14,15)16)11(6-7,8(2)12)9(3)13/h4-6,10H,2-3H2,1H3,(H,14,15,16).
What are the key properties of 6,6-bis(1-fluoroethenyl)-4-methylcyclohexa-2,4-diene-1-sulfonic acid?
6,6-bis(1-fluoroethenyl)-4-methylcyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 262.28 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-bis(1-fluoroethenyl)-4-methylcyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 118073737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).