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

C26H32F6O5S2 — CID 118048703

IUPAC2-(1-adamantyl)propan-2-yl 3-[4-(1,1,2,2,3,3-hexafluorobutylperoxysulfanyloxy)phenyl]sulfanylpropanoate
SMILESCC(F)(F)C(F)(F)C(F)(F)OOSOc1ccc(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)34-21(33)8-9-38-20-6-4-19(5-7-20)35-39-37-36-26(31,32)25(29,30)23(3,27)28/h4-7,16-18H,8-15H2,1-3H3
InChIKeyXHWADUUHEIERBJ-UHFFFAOYSA-N
MW602.66 g/mol
LogP8.48
Rot. Bonds13

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

2-(1-adamantyl)propan-2-yl 3-[4-(1,1,2,2,3,3-hexafluorobutylperoxysulfanyloxy)phenyl]sulfanylpropanoate (PubChem CID 118048703) 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-hexafluorobutylperoxysulfanyloxy)phenyl]sulfanylpropanoate.

Molecular Properties

Compound Name2-(1-adamantyl)propan-2-yl 3-[4-(1,1,2,2,3,3-hexafluorobutylperoxysulfanyloxy)phenyl]sulfanylpropanoate
PubChem CID118048703
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-hexafluorobutylperoxysulfanyloxy)phenyl]sulfanylpropanoate
SMILESCC(F)(F)C(F)(F)C(F)(F)OOSOc1ccc(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)34-21(33)8-9-38-20-6-4-19(5-7-20)35-39-37-36-26(31,32)25(29,30)23(3,27)28/h4-7,16-18H,8-15H2,1-3H3
InChIKeyXHWADUUHEIERBJ-UHFFFAOYSA-N
XLogP8.48
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.66
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propan-2-yl 3-[4-(1,1,2,2,3,3-hexafluorobutylperoxysulfanyloxy)phenyl]sulfanylpropanoate?
The IUPAC name of 2-(1-adamantyl)propan-2-yl 3-[4-(1,1,2,2,3,3-hexafluorobutylperoxysulfanyloxy)phenyl]sulfanylpropanoate (CID 118048703) is 2-(1-adamantyl)propan-2-yl 3-[4-(1,1,2,2,3,3-hexafluorobutylperoxysulfanyloxy)phenyl]sulfanylpropanoate.
What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 3-[4-(1,1,2,2,3,3-hexafluorobutylperoxysulfanyloxy)phenyl]sulfanylpropanoate?
The canonical SMILES for 2-(1-adamantyl)propan-2-yl 3-[4-(1,1,2,2,3,3-hexafluorobutylperoxysulfanyloxy)phenyl]sulfanylpropanoate is CC(F)(F)C(F)(F)C(F)(F)OOSOc1ccc(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-hexafluorobutylperoxysulfanyloxy)phenyl]sulfanylpropanoate?
The InChIKey is XHWADUUHEIERBJ-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)34-21(33)8-9-38-20-6-4-19(5-7-20)35-39-37-36-26(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-hexafluorobutylperoxysulfanyloxy)phenyl]sulfanylpropanoate?
2-(1-adamantyl)propan-2-yl 3-[4-(1,1,2,2,3,3-hexafluorobutylperoxysulfanyloxy)phenyl]sulfanylpropanoate has a molecular weight of 602.66 g/mol, XLogP of 8.48, 13 rotatable bonds, 0 hydrogen bond donors, and 7 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-hexafluorobutylperoxysulfanyloxy)phenyl]sulfanylpropanoate is sourced from PubChem (CID 118048703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).