2-(1-adamantyl)propan-2-yl 3-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyloxy)phenyl]sulfanylpropanoate

C26H32F6O5S2 — CID 58031119

IUPAC2-(1-adamantyl)propan-2-yl 3-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyloxy)phenyl]sulfanylpropanoate
SMILESCC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1ccc(SCCC(=O)OC(C)(C)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C26H32F6O5S2/c1-22(2,24-13-16-10-17(14-24)12-18(11-16)15-24)36-21(33)8-9-38-20-6-4-19(5-7-20)37-39(34,35)26(31,32)25(29,30)23(3,27)28/h4-7,16-18H,8-15H2,1-3H3
InChIKeyWJHWLTIIFHVDJW-UHFFFAOYSA-N
MW602.66 g/mol
LogP7.30
Rot. Bonds11

About 2-(1-adamantyl)propan-2-yl 3-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyloxy)phenyl]sulfanylpropanoate

2-(1-adamantyl)propan-2-yl 3-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyloxy)phenyl]sulfanylpropanoate (PubChem CID 58031119) has the molecular formula C26H32F6O5S2 and a molecular weight of 602.66 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 3-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyloxy)phenyl]sulfanylpropanoate.

Molecular Properties

Compound Name2-(1-adamantyl)propan-2-yl 3-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyloxy)phenyl]sulfanylpropanoate
PubChem CID58031119
Molecular FormulaC26H32F6O5S2
Molecular Weight602.66 g/mol
Exact Mass602.16
IUPAC Name2-(1-adamantyl)propan-2-yl 3-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyloxy)phenyl]sulfanylpropanoate
SMILESCC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1ccc(SCCC(=O)OC(C)(C)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C26H32F6O5S2/c1-22(2,24-13-16-10-17(14-24)12-18(11-16)15-24)36-21(33)8-9-38-20-6-4-19(5-7-20)37-39(34,35)26(31,32)25(29,30)23(3,27)28/h4-7,16-18H,8-15H2,1-3H3
InChIKeyWJHWLTIIFHVDJW-UHFFFAOYSA-N
XLogP7.30
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.66
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(1-adamantyl)propan-2-yl 3-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyloxy)phenyl]sulfanylpropanoate 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 2-(1-adamantyl)propan-2-yl 3-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyloxy)phenyl]sulfanylpropanoate?
The IUPAC name of 2-(1-adamantyl)propan-2-yl 3-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyloxy)phenyl]sulfanylpropanoate (CID 58031119) is 2-(1-adamantyl)propan-2-yl 3-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyloxy)phenyl]sulfanylpropanoate.
What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 3-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyloxy)phenyl]sulfanylpropanoate?
The canonical SMILES for 2-(1-adamantyl)propan-2-yl 3-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyloxy)phenyl]sulfanylpropanoate is CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1ccc(SCCC(=O)OC(C)(C)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 2-(1-adamantyl)propan-2-yl 3-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyloxy)phenyl]sulfanylpropanoate?
The InChIKey is WJHWLTIIFHVDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F6O5S2/c1-22(2,24-13-16-10-17(14-24)12-18(11-16)15-24)36-21(33)8-9-38-20-6-4-19(5-7-20)37-39(34,35)26(31,32)25(29,30)23(3,27)28/h4-7,16-18H,8-15H2,1-3H3.
What are the key properties of 2-(1-adamantyl)propan-2-yl 3-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyloxy)phenyl]sulfanylpropanoate?
2-(1-adamantyl)propan-2-yl 3-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyloxy)phenyl]sulfanylpropanoate has a molecular weight of 602.66 g/mol, XLogP of 7.30, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)propan-2-yl 3-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyloxy)phenyl]sulfanylpropanoate is sourced from PubChem (CID 58031119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).