1,1,2,2,3,3-hexafluoro-3-[4-(12-methoxydodecoxycarbonyl)phenoxy]sulfonylpropane-1-sulfonic acid

C23H32F6O9S2 — CID 122682412

IUPAC1,1,2,2,3,3-hexafluoro-3-[4-(12-methoxydodecoxycarbonyl)phenoxy]sulfonylpropane-1-sulfonic acid
SMILESCOCCCCCCCCCCCCOC(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc1
InChIInChI=1S/C23H32F6O9S2/c1-36-16-10-8-6-4-2-3-5-7-9-11-17-37-20(30)18-12-14-19(15-13-18)38-40(34,35)23(28,29)21(24,25)22(26,27)39(31,32)33/h12-15H,2-11,16-17H2,1H3,(H,31,32,33)
InChIKeyLQOQTHRKUIJXIJ-UHFFFAOYSA-N
MW630.62 g/mol
LogP5.81
Rot. Bonds20

About 1,1,2,2,3,3-hexafluoro-3-[4-(12-methoxydodecoxycarbonyl)phenoxy]sulfonylpropane-1-sulfonic acid

1,1,2,2,3,3-hexafluoro-3-[4-(12-methoxydodecoxycarbonyl)phenoxy]sulfonylpropane-1-sulfonic acid (PubChem CID 122682412) has the molecular formula C23H32F6O9S2 and a molecular weight of 630.62 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-[4-(12-methoxydodecoxycarbonyl)phenoxy]sulfonylpropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-3-[4-(12-methoxydodecoxycarbonyl)phenoxy]sulfonylpropane-1-sulfonic acid
PubChem CID122682412
Molecular FormulaC23H32F6O9S2
Molecular Weight630.62 g/mol
Exact Mass630.14
IUPAC Name1,1,2,2,3,3-hexafluoro-3-[4-(12-methoxydodecoxycarbonyl)phenoxy]sulfonylpropane-1-sulfonic acid
SMILESCOCCCCCCCCCCCCOC(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc1
InChIInChI=1S/C23H32F6O9S2/c1-36-16-10-8-6-4-2-3-5-7-9-11-17-37-20(30)18-12-14-19(15-13-18)38-40(34,35)23(28,29)21(24,25)22(26,27)39(31,32)33/h12-15H,2-11,16-17H2,1H3,(H,31,32,33)
InChIKeyLQOQTHRKUIJXIJ-UHFFFAOYSA-N
XLogP5.81
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.62
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1,2,2,3,3-hexafluoro-3-[4-(12-methoxydodecoxycarbonyl)phenoxy]sulfonylpropane-1-sulfonic 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 1,1,2,2,3,3-hexafluoro-3-[4-(12-methoxydodecoxycarbonyl)phenoxy]sulfonylpropane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-[4-(12-methoxydodecoxycarbonyl)phenoxy]sulfonylpropane-1-sulfonic acid (CID 122682412) is 1,1,2,2,3,3-hexafluoro-3-[4-(12-methoxydodecoxycarbonyl)phenoxy]sulfonylpropane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-[4-(12-methoxydodecoxycarbonyl)phenoxy]sulfonylpropane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-[4-(12-methoxydodecoxycarbonyl)phenoxy]sulfonylpropane-1-sulfonic acid is COCCCCCCCCCCCCOC(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc1.
What is the InChIKey of 1,1,2,2,3,3-hexafluoro-3-[4-(12-methoxydodecoxycarbonyl)phenoxy]sulfonylpropane-1-sulfonic acid?
The InChIKey is LQOQTHRKUIJXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F6O9S2/c1-36-16-10-8-6-4-2-3-5-7-9-11-17-37-20(30)18-12-14-19(15-13-18)38-40(34,35)23(28,29)21(24,25)22(26,27)39(31,32)33/h12-15H,2-11,16-17H2,1H3,(H,31,32,33).
What are the key properties of 1,1,2,2,3,3-hexafluoro-3-[4-(12-methoxydodecoxycarbonyl)phenoxy]sulfonylpropane-1-sulfonic acid?
1,1,2,2,3,3-hexafluoro-3-[4-(12-methoxydodecoxycarbonyl)phenoxy]sulfonylpropane-1-sulfonic acid has a molecular weight of 630.62 g/mol, XLogP of 5.81, 20 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluoro-3-[4-(12-methoxydodecoxycarbonyl)phenoxy]sulfonylpropane-1-sulfonic acid is sourced from PubChem (CID 122682412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).