5-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid

C9H8F6O3S — CID 123654950

IUPAC5-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid
SMILESCC1(C(F)(F)F)C=C(C(F)(F)F)C=C(S(=O)(=O)O)C1
InChIInChI=1S/C9H8F6O3S/c1-7(9(13,14)15)3-5(8(10,11)12)2-6(4-7)19(16,17)18/h2-3H,4H2,1H3,(H,16,17,18)
InChIKeyYLRBOIMKYWACHS-UHFFFAOYSA-N
MW310.22 g/mol
LogP3.22
Rot. Bonds1

About 5-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid

5-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid (PubChem CID 123654950) has the molecular formula C9H8F6O3S and a molecular weight of 310.22 g/mol. Its IUPAC name is 5-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid.

Molecular Properties

Compound Name5-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid
PubChem CID123654950
Molecular FormulaC9H8F6O3S
Molecular Weight310.22 g/mol
Exact Mass310.01
IUPAC Name5-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid
SMILESCC1(C(F)(F)F)C=C(C(F)(F)F)C=C(S(=O)(=O)O)C1
InChIInChI=1S/C9H8F6O3S/c1-7(9(13,14)15)3-5(8(10,11)12)2-6(4-7)19(16,17)18/h2-3H,4H2,1H3,(H,16,17,18)
InChIKeyYLRBOIMKYWACHS-UHFFFAOYSA-N
XLogP3.22
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 53.22
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

4-Butyl-5,5,6,6-tetrafluorocyclohexa-1,3-diene-1-sulfonic acid
CID 88488795
3,5-Bis(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonic acid
CID 88881889
3,5-Bis(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid
CID 89277580
(3E,5E)-7,7,7-trifluoro-5-(trifluoromethyl)hepta-3,5-diene-3-sulfonic acid
CID 89277718
(5R)-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid
CID 89325197
(5S)-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid
CID 89325285
6,6-Bis(1-fluoroethenyl)-4-methylcyclohexa-2,4-diene-1-sulfonic acid
CID 118073737
4-Ethenyl-2,5,6-trifluoro-3-prop-1-en-2-ylcyclohexa-1,3-diene-1-sulfonic acid
CID 123926765
1,1,1-Trifluoro-6-(trifluoromethyl)octa-2,4,6-triene-4-sulfonic acid
CID 123944203
(2,5-Dimethylcyclohepta-2,4,6-trien-1-yl)-difluoromethanesulfonic acid
CID 144521129
6-Fluoro-1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid
CID 152294392
Sodium;tert-butylbenzene;trifluoromethanesulfonic acid
CID 159497628

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid?
The IUPAC name of 5-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid (CID 123654950) is 5-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid.
What is the SMILES notation for 5-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid?
The canonical SMILES for 5-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid is CC1(C(F)(F)F)C=C(C(F)(F)F)C=C(S(=O)(=O)O)C1.
What is the InChIKey of 5-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid?
The InChIKey is YLRBOIMKYWACHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F6O3S/c1-7(9(13,14)15)3-5(8(10,11)12)2-6(4-7)19(16,17)18/h2-3H,4H2,1H3,(H,16,17,18).
What are the key properties of 5-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid?
5-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid has a molecular weight of 310.22 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid is sourced from PubChem (CID 123654950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).