2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethyl 2-methyl-2-(trioxidanylsulfanyl)propanoate

C16H11F15O6S — CID 59602173

IUPAC2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethyl 2-methyl-2-(trioxidanylsulfanyl)propanoate
SMILESCC(C)(SOOO)C(=O)OCCOC12C(F)(F)C3(F)C(F)(F)C(F)(C(F)(F)C(F)(C3(F)F)C1(F)F)C2(F)F
InChIInChI=1S/C16H11F15O6S/c1-6(2,38-37-36-33)5(32)34-3-4-35-10-14(26,27)7(17)11(20,21)8(18,15(10,28)29)13(24,25)9(19,12(7,22)23)16(10,30)31/h33H,3-4H2,1-2H3
InChIKeyPZZRZSZMLBEDMI-UHFFFAOYSA-N
MW616.29 g/mol
LogP5.11
Rot. Bonds8

About 2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethyl 2-methyl-2-(trioxidanylsulfanyl)propanoate

2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethyl 2-methyl-2-(trioxidanylsulfanyl)propanoate (PubChem CID 59602173) has the molecular formula C16H11F15O6S and a molecular weight of 616.29 g/mol. Its IUPAC name is 2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethyl 2-methyl-2-(trioxidanylsulfanyl)propanoate.

Molecular Properties

Compound Name2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethyl 2-methyl-2-(trioxidanylsulfanyl)propanoate
PubChem CID59602173
Molecular FormulaC16H11F15O6S
Molecular Weight616.29 g/mol
Exact Mass616.00
IUPAC Name2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethyl 2-methyl-2-(trioxidanylsulfanyl)propanoate
SMILESCC(C)(SOOO)C(=O)OCCOC12C(F)(F)C3(F)C(F)(F)C(F)(C(F)(F)C(F)(C3(F)F)C1(F)F)C2(F)F
InChIInChI=1S/C16H11F15O6S/c1-6(2,38-37-36-33)5(32)34-3-4-35-10-14(26,27)7(17)11(20,21)8(18,15(10,28)29)13(24,25)9(19,12(7,22)23)16(10,30)31/h33H,3-4H2,1-2H3
InChIKeyPZZRZSZMLBEDMI-UHFFFAOYSA-N
XLogP5.11
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.29
LogP ≤ 55.11
H-Bond Donors ≤ 51
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': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethyl 2-methyl-2-(trioxidanylsulfanyl)propanoate with MolForge

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Related Compounds

2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethyl 2-chloroacetate
CID 58105966
(2-methoxy-2-oxoethyl) 2-methyl-2-(trioxidanylsulfanyl)propanoate
CID 59440623
2-(2,2-dimethylpropanoyloxy)ethyl 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate
CID 90159965
2-(2,2,2-trifluoroacetyl)oxyethyl 2,2-dimethylpropanoate
CID 90159990
N,N-bis(1-adamantylmethyl)-2-methyl-2-(trioxidanylsulfanyl)propanamide
CID 59349917
(4-oxo-1-adamantyl) 2-methyl-2-(trioxidanylsulfanyl)propanoate
CID 59344314
3-[2-(2-carboxylato-2,2-difluoroacetyl)oxyethoxy]-2,2-difluoro-3-oxopropanoate
CID 58616418
2-phosphonooxyethyl 2,2-dimethyl-4-oxopentanoate
CID 89410310
(2-methyl-2-adamantyl) 4-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxybutanoate
CID 59547577
2-aminooxyethyl 2,2-dimethylpropanoate
CID 130209024
[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 59814224
[1-(hydroxymethyl)cyclopentyl]methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 58937250

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethyl 2-methyl-2-(trioxidanylsulfanyl)propanoate?
The IUPAC name of 2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethyl 2-methyl-2-(trioxidanylsulfanyl)propanoate (CID 59602173) is 2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethyl 2-methyl-2-(trioxidanylsulfanyl)propanoate.
What is the SMILES notation for 2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethyl 2-methyl-2-(trioxidanylsulfanyl)propanoate?
The canonical SMILES for 2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethyl 2-methyl-2-(trioxidanylsulfanyl)propanoate is CC(C)(SOOO)C(=O)OCCOC12C(F)(F)C3(F)C(F)(F)C(F)(C(F)(F)C(F)(C3(F)F)C1(F)F)C2(F)F.
What is the InChIKey of 2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethyl 2-methyl-2-(trioxidanylsulfanyl)propanoate?
The InChIKey is PZZRZSZMLBEDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F15O6S/c1-6(2,38-37-36-33)5(32)34-3-4-35-10-14(26,27)7(17)11(20,21)8(18,15(10,28)29)13(24,25)9(19,12(7,22)23)16(10,30)31/h33H,3-4H2,1-2H3.
What are the key properties of 2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethyl 2-methyl-2-(trioxidanylsulfanyl)propanoate?
2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethyl 2-methyl-2-(trioxidanylsulfanyl)propanoate has a molecular weight of 616.29 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethyl 2-methyl-2-(trioxidanylsulfanyl)propanoate is sourced from PubChem (CID 59602173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).