cyclohexyl 1-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]pentane-3-sulfonate

C23H36F6O4S — CID 20743862

IUPACcyclohexyl 1-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]pentane-3-sulfonate
SMILESCCC(CCC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C)S(=O)(=O)OC1CCCCC1
InChIInChI=1S/C23H36F6O4S/c1-3-18(34(31,32)33-17-7-5-4-6-8-17)9-10-19-14(2)20-12-15(19)11-16(20)13-21(30,22(24,25)26)23(27,28)29/h14-20,30H,3-13H2,1-2H3
InChIKeyQUGATRFGAGTPCJ-UHFFFAOYSA-N
MW522.59 g/mol
LogP6.38
Rot. Bonds9

About cyclohexyl 1-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]pentane-3-sulfonate

cyclohexyl 1-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]pentane-3-sulfonate (PubChem CID 20743862) has the molecular formula C23H36F6O4S and a molecular weight of 522.59 g/mol. Its IUPAC name is cyclohexyl 1-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]pentane-3-sulfonate.

Molecular Properties

Compound Namecyclohexyl 1-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]pentane-3-sulfonate
PubChem CID20743862
Molecular FormulaC23H36F6O4S
Molecular Weight522.59 g/mol
Exact Mass522.22
IUPAC Namecyclohexyl 1-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]pentane-3-sulfonate
SMILESCCC(CCC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C)S(=O)(=O)OC1CCCCC1
InChIInChI=1S/C23H36F6O4S/c1-3-18(34(31,32)33-17-7-5-4-6-8-17)9-10-19-14(2)20-12-15(19)11-16(20)13-21(30,22(24,25)26)23(27,28)29/h14-20,30H,3-13H2,1-2H3
InChIKeyQUGATRFGAGTPCJ-UHFFFAOYSA-N
XLogP6.38
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.59
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze cyclohexyl 1-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]pentane-3-sulfonate 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 cyclohexyl 1-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]pentane-3-sulfonate?
The IUPAC name of cyclohexyl 1-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]pentane-3-sulfonate (CID 20743862) is cyclohexyl 1-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]pentane-3-sulfonate.
What is the SMILES notation for cyclohexyl 1-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]pentane-3-sulfonate?
The canonical SMILES for cyclohexyl 1-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]pentane-3-sulfonate is CCC(CCC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C)S(=O)(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl 1-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]pentane-3-sulfonate?
The InChIKey is QUGATRFGAGTPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36F6O4S/c1-3-18(34(31,32)33-17-7-5-4-6-8-17)9-10-19-14(2)20-12-15(19)11-16(20)13-21(30,22(24,25)26)23(27,28)29/h14-20,30H,3-13H2,1-2H3.
What are the key properties of cyclohexyl 1-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]pentane-3-sulfonate?
cyclohexyl 1-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]pentane-3-sulfonate has a molecular weight of 522.59 g/mol, XLogP of 6.38, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 1-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]pentane-3-sulfonate is sourced from PubChem (CID 20743862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).