3-(2,6-dicyclohexylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

C21H26F6O6S2 — CID 167181142

IUPAC3-(2,6-dicyclohexylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cccc1C1CCCCC1
InChIInChI=1S/C21H26F6O6S2/c22-19(23,20(24,25)34(28,29)30)21(26,27)35(31,32)33-18-16(14-8-3-1-4-9-14)12-7-13-17(18)15-10-5-2-6-11-15/h7,12-15H,1-6,8-11H2,(H,28,29,30)
InChIKeyIHFNZSAWOGVABC-UHFFFAOYSA-N
MW552.56 g/mol
LogP6.20
Rot. Bonds8

About 3-(2,6-dicyclohexylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

3-(2,6-dicyclohexylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (PubChem CID 167181142) has the molecular formula C21H26F6O6S2 and a molecular weight of 552.56 g/mol. Its IUPAC name is 3-(2,6-dicyclohexylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2,6-dicyclohexylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
PubChem CID167181142
Molecular FormulaC21H26F6O6S2
Molecular Weight552.56 g/mol
Exact Mass552.11
IUPAC Name3-(2,6-dicyclohexylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cccc1C1CCCCC1
InChIInChI=1S/C21H26F6O6S2/c22-19(23,20(24,25)34(28,29)30)21(26,27)35(31,32)33-18-16(14-8-3-1-4-9-14)12-7-13-17(18)15-10-5-2-6-11-15/h7,12-15H,1-6,8-11H2,(H,28,29,30)
InChIKeyIHFNZSAWOGVABC-UHFFFAOYSA-N
XLogP6.20
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.56
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(2,6-dicyclohexylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-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 3-(2,6-dicyclohexylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The IUPAC name of 3-(2,6-dicyclohexylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (CID 167181142) is 3-(2,6-dicyclohexylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-(2,6-dicyclohexylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The canonical SMILES for 3-(2,6-dicyclohexylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cccc1C1CCCCC1.
What is the InChIKey of 3-(2,6-dicyclohexylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The InChIKey is IHFNZSAWOGVABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F6O6S2/c22-19(23,20(24,25)34(28,29)30)21(26,27)35(31,32)33-18-16(14-8-3-1-4-9-14)12-7-13-17(18)15-10-5-2-6-11-15/h7,12-15H,1-6,8-11H2,(H,28,29,30).
What are the key properties of 3-(2,6-dicyclohexylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
3-(2,6-dicyclohexylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid has a molecular weight of 552.56 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dicyclohexylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is sourced from PubChem (CID 167181142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).