4-[6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-5-methyl-6-oxohexan-3-yl]benzenesulfonic acid

C20H20F12O5S — CID 59017669

IUPAC4-[6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-5-methyl-6-oxohexan-3-yl]benzenesulfonic acid
SMILESCCC(CC(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C20H20F12O5S/c1-3-11(12-4-6-13(7-5-12)38(34,35)36)8-10(2)14(33)37-9-16(23,24)18(27,28)20(31,32)19(29,30)17(25,26)15(21)22/h4-7,10-11,15H,3,8-9H2,1-2H3,(H,34,35,36)
InChIKeyCXOFPMGFNXTDNN-UHFFFAOYSA-N
MW600.42 g/mol
LogP6.44
Rot. Bonds13

About 4-[6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-5-methyl-6-oxohexan-3-yl]benzenesulfonic acid

4-[6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-5-methyl-6-oxohexan-3-yl]benzenesulfonic acid (PubChem CID 59017669) has the molecular formula C20H20F12O5S and a molecular weight of 600.42 g/mol. Its IUPAC name is 4-[6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-5-methyl-6-oxohexan-3-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-5-methyl-6-oxohexan-3-yl]benzenesulfonic acid
PubChem CID59017669
Molecular FormulaC20H20F12O5S
Molecular Weight600.42 g/mol
Exact Mass600.08
IUPAC Name4-[6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-5-methyl-6-oxohexan-3-yl]benzenesulfonic acid
SMILESCCC(CC(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C20H20F12O5S/c1-3-11(12-4-6-13(7-5-12)38(34,35)36)8-10(2)14(33)37-9-16(23,24)18(27,28)20(31,32)19(29,30)17(25,26)15(21)22/h4-7,10-11,15H,3,8-9H2,1-2H3,(H,34,35,36)
InChIKeyCXOFPMGFNXTDNN-UHFFFAOYSA-N
XLogP6.44
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.42
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-5-methyl-6-oxohexan-3-yl]benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-5-methyl-6-oxohexan-3-yl]benzenesulfonic acid?
The IUPAC name of 4-[6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-5-methyl-6-oxohexan-3-yl]benzenesulfonic acid (CID 59017669) is 4-[6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-5-methyl-6-oxohexan-3-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-5-methyl-6-oxohexan-3-yl]benzenesulfonic acid?
The canonical SMILES for 4-[6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-5-methyl-6-oxohexan-3-yl]benzenesulfonic acid is CCC(CC(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-5-methyl-6-oxohexan-3-yl]benzenesulfonic acid?
The InChIKey is CXOFPMGFNXTDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F12O5S/c1-3-11(12-4-6-13(7-5-12)38(34,35)36)8-10(2)14(33)37-9-16(23,24)18(27,28)20(31,32)19(29,30)17(25,26)15(21)22/h4-7,10-11,15H,3,8-9H2,1-2H3,(H,34,35,36).
What are the key properties of 4-[6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-5-methyl-6-oxohexan-3-yl]benzenesulfonic acid?
4-[6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-5-methyl-6-oxohexan-3-yl]benzenesulfonic acid has a molecular weight of 600.42 g/mol, XLogP of 6.44, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-5-methyl-6-oxohexan-3-yl]benzenesulfonic acid is sourced from PubChem (CID 59017669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).