2-(1-adamantyl)propan-2-yl 3-[4-(2,2-difluoro-2-methoxyperoxysulfanylacetyl)oxyphenyl]sulfanylpropanoate

C25H32F2O7S2 — CID 140515612

IUPAC2-(1-adamantyl)propan-2-yl 3-[4-(2,2-difluoro-2-methoxyperoxysulfanylacetyl)oxyphenyl]sulfanylpropanoate
SMILESCOOOSC(F)(F)C(=O)Oc1ccc(SCCC(=O)OC(C)(C)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C25H32F2O7S2/c1-23(2,24-13-16-10-17(14-24)12-18(11-16)15-24)32-21(28)8-9-35-20-6-4-19(5-7-20)31-22(29)25(26,27)36-34-33-30-3/h4-7,16-18H,8-15H2,1-3H3
InChIKeyQFUCXDQJVPKZEI-UHFFFAOYSA-N
MW546.65 g/mol
LogP6.36
Rot. Bonds12

About 2-(1-adamantyl)propan-2-yl 3-[4-(2,2-difluoro-2-methoxyperoxysulfanylacetyl)oxyphenyl]sulfanylpropanoate

2-(1-adamantyl)propan-2-yl 3-[4-(2,2-difluoro-2-methoxyperoxysulfanylacetyl)oxyphenyl]sulfanylpropanoate (PubChem CID 140515612) has the molecular formula C25H32F2O7S2 and a molecular weight of 546.65 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 3-[4-(2,2-difluoro-2-methoxyperoxysulfanylacetyl)oxyphenyl]sulfanylpropanoate.

Molecular Properties

Compound Name2-(1-adamantyl)propan-2-yl 3-[4-(2,2-difluoro-2-methoxyperoxysulfanylacetyl)oxyphenyl]sulfanylpropanoate
PubChem CID140515612
Molecular FormulaC25H32F2O7S2
Molecular Weight546.65 g/mol
Exact Mass546.16
IUPAC Name2-(1-adamantyl)propan-2-yl 3-[4-(2,2-difluoro-2-methoxyperoxysulfanylacetyl)oxyphenyl]sulfanylpropanoate
SMILESCOOOSC(F)(F)C(=O)Oc1ccc(SCCC(=O)OC(C)(C)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C25H32F2O7S2/c1-23(2,24-13-16-10-17(14-24)12-18(11-16)15-24)32-21(28)8-9-35-20-6-4-19(5-7-20)31-22(29)25(26,27)36-34-33-30-3/h4-7,16-18H,8-15H2,1-3H3
InChIKeyQFUCXDQJVPKZEI-UHFFFAOYSA-N
XLogP6.36
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.65
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[4-[Bis[4-(adamantane-1-carbonyloxy)phenyl]-(trifluoromethylsulfonyloxy)-lambda4-sulfanyl]phenyl] adamantane-1-carboxylate
CID 14848575
Trifluoromethanesulfonate;tris[4-(adamantane-1-carbonyloxy)phenyl]sulfanium
CID 19813737
Trifluoromethylsulfonyl-[tris[4-(adamantane-1-carbonyloxy)phenyl]-lambda4-sulfanyl]oxidanium
CID 57004424
2-(1-Adamantyl)propan-2-yl 3-(4-fluorosulfonyloxyphenyl)sulfanylpropanoate
CID 57568904
2-(1-Adamantyl)propan-2-yl 3-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyloxy)phenyl]sulfanylpropanoate
CID 58031119
2-(1-Adamantyl)propan-2-yl 3-[4-(1,1,2,2,3,3-hexafluoropentylsulfonyloxy)phenyl]sulfanylpropanoate
CID 58051965
2-(1-Adamantyl)propan-2-yl 3-[4-(1,1-difluoroprop-1-en-2-ylsulfonyloxy)phenyl]sulfanylpropanoate
CID 58108251
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;diphenyl-(4-prop-2-enoyloxyphenyl)sulfanium
CID 87298883
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium
CID 87529620
2-(1-Adamantyl)propan-2-yl 2-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyloxy)phenyl]sulfanylacetate
CID 89393948
2-(1-Adamantyl)propan-2-yl 3-[4-(1,1-difluoroethylsulfonyloxy)phenyl]sulfanylpropanoate
CID 89411075
2-(1-Adamantyl)propan-2-yl 3-[4-(1,1,2,2,3,3-hexafluorobutylperoxysulfanyloxy)phenyl]sulfanylpropanoate
CID 118048703

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propan-2-yl 3-[4-(2,2-difluoro-2-methoxyperoxysulfanylacetyl)oxyphenyl]sulfanylpropanoate?
The IUPAC name of 2-(1-adamantyl)propan-2-yl 3-[4-(2,2-difluoro-2-methoxyperoxysulfanylacetyl)oxyphenyl]sulfanylpropanoate (CID 140515612) is 2-(1-adamantyl)propan-2-yl 3-[4-(2,2-difluoro-2-methoxyperoxysulfanylacetyl)oxyphenyl]sulfanylpropanoate.
What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 3-[4-(2,2-difluoro-2-methoxyperoxysulfanylacetyl)oxyphenyl]sulfanylpropanoate?
The canonical SMILES for 2-(1-adamantyl)propan-2-yl 3-[4-(2,2-difluoro-2-methoxyperoxysulfanylacetyl)oxyphenyl]sulfanylpropanoate is COOOSC(F)(F)C(=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-(2,2-difluoro-2-methoxyperoxysulfanylacetyl)oxyphenyl]sulfanylpropanoate?
The InChIKey is QFUCXDQJVPKZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2O7S2/c1-23(2,24-13-16-10-17(14-24)12-18(11-16)15-24)32-21(28)8-9-35-20-6-4-19(5-7-20)31-22(29)25(26,27)36-34-33-30-3/h4-7,16-18H,8-15H2,1-3H3.
What are the key properties of 2-(1-adamantyl)propan-2-yl 3-[4-(2,2-difluoro-2-methoxyperoxysulfanylacetyl)oxyphenyl]sulfanylpropanoate?
2-(1-adamantyl)propan-2-yl 3-[4-(2,2-difluoro-2-methoxyperoxysulfanylacetyl)oxyphenyl]sulfanylpropanoate has a molecular weight of 546.65 g/mol, XLogP of 6.36, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)propan-2-yl 3-[4-(2,2-difluoro-2-methoxyperoxysulfanylacetyl)oxyphenyl]sulfanylpropanoate is sourced from PubChem (CID 140515612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).