1-methyl-6-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)cyclohexa-2,4-diene-1-sulfonic acid

C13H13F9O3S — CID 87324701

IUPAC1-methyl-6-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)cyclohexa-2,4-diene-1-sulfonic acid
SMILESCC1(S(=O)(=O)O)C=CC=CC1CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H13F9O3S/c1-9(26(23,24)25)6-3-2-4-8(9)5-7-10(14,15)11(16,17)12(18,19)13(20,21)22/h2-4,6,8H,5,7H2,1H3,(H,23,24,25)
InChIKeyKJTYERVOCJVLJI-UHFFFAOYSA-N
MW420.29 g/mol
LogP4.62
Rot. Bonds6

About 1-methyl-6-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)cyclohexa-2,4-diene-1-sulfonic acid

1-methyl-6-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)cyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 87324701) has the molecular formula C13H13F9O3S and a molecular weight of 420.29 g/mol. Its IUPAC name is 1-methyl-6-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)cyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name1-methyl-6-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)cyclohexa-2,4-diene-1-sulfonic acid
PubChem CID87324701
Molecular FormulaC13H13F9O3S
Molecular Weight420.29 g/mol
Exact Mass420.04
IUPAC Name1-methyl-6-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)cyclohexa-2,4-diene-1-sulfonic acid
SMILESCC1(S(=O)(=O)O)C=CC=CC1CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H13F9O3S/c1-9(26(23,24)25)6-3-2-4-8(9)5-7-10(14,15)11(16,17)12(18,19)13(20,21)22/h2-4,6,8H,5,7H2,1H3,(H,23,24,25)
InChIKeyKJTYERVOCJVLJI-UHFFFAOYSA-N
XLogP4.62
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.29
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-methyl-6-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)cyclohexa-2,4-diene-1-sulfonic acid with MolForge

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Related Compounds

6-Fluoro-4-methyl-1-octylcyclohexa-2,4-diene-1-sulfonic acid
CID 21616135
3-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 58108182
2-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid
CID 58108195
2-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropane-2-sulfonic acid
CID 58445654
3-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonic acid
CID 58445721
2-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,2,2-tetrafluoroethanesulfonic acid
CID 59409320
2-(2-Bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid
CID 59409336
3-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1,2-tetrafluoropropane-2-sulfonic acid
CID 59409381
1-(2-Bicyclo[2.2.1]hept-5-enyl)-1,2,2,2-tetrafluoroethanesulfonic acid
CID 59409398
1-(1,1,1-Trifluoropropan-2-yl)cyclohexa-2,4-diene-1-sulfonyl chloride
CID 87600883
4-Methyl-4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohexa-1,5-diene-1-sulfonic acid
CID 88036725
4-Butyl-5,5,6,6-tetrafluorocyclohexa-1,3-diene-1-sulfonic acid
CID 88488795

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)cyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of 1-methyl-6-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)cyclohexa-2,4-diene-1-sulfonic acid (CID 87324701) is 1-methyl-6-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)cyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 1-methyl-6-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)cyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for 1-methyl-6-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)cyclohexa-2,4-diene-1-sulfonic acid is CC1(S(=O)(=O)O)C=CC=CC1CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-methyl-6-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)cyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is KJTYERVOCJVLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F9O3S/c1-9(26(23,24)25)6-3-2-4-8(9)5-7-10(14,15)11(16,17)12(18,19)13(20,21)22/h2-4,6,8H,5,7H2,1H3,(H,23,24,25).
What are the key properties of 1-methyl-6-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)cyclohexa-2,4-diene-1-sulfonic acid?
1-methyl-6-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)cyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 420.29 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)cyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 87324701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).