(2-methyl-2-adamantyl) 4-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxybutanoate

C17H24F2O7S — CID 59547577

IUPAC(2-methyl-2-adamantyl) 4-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxybutanoate
SMILESCC1(OC(=O)CCCOC(=O)C(F)(F)SOOO)C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H24F2O7S/c1-16(12-6-10-5-11(8-12)9-13(16)7-10)24-14(20)3-2-4-23-15(21)17(18,19)27-26-25-22/h10-13,22H,2-9H2,1H3
InChIKeyDBTROVRFZKSUPN-UHFFFAOYSA-N
MW410.44 g/mol
LogP3.73
Rot. Bonds9

About (2-methyl-2-adamantyl) 4-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxybutanoate

(2-methyl-2-adamantyl) 4-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxybutanoate (PubChem CID 59547577) has the molecular formula C17H24F2O7S and a molecular weight of 410.44 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 4-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxybutanoate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 4-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxybutanoate
PubChem CID59547577
Molecular FormulaC17H24F2O7S
Molecular Weight410.44 g/mol
Exact Mass410.12
IUPAC Name(2-methyl-2-adamantyl) 4-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxybutanoate
SMILESCC1(OC(=O)CCCOC(=O)C(F)(F)SOOO)C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H24F2O7S/c1-16(12-6-10-5-11(8-12)9-13(16)7-10)24-14(20)3-2-4-23-15(21)17(18,19)27-26-25-22/h10-13,22H,2-9H2,1H3
InChIKeyDBTROVRFZKSUPN-UHFFFAOYSA-N
XLogP3.73
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

(2-methyl-2-adamantyl) 4-methoxybutanoate
CID 20625874
[2-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 59814235
[2-oxo-2-[(2-propyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 59814172
(2-methyl-2-adamantyl) 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58264683
(2-methyl-2-adamantyl) 2-chloroacetate
CID 10332006
1,1-difluoro-2-[2-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]ethoxy]-2-oxoethanesulfonic acid
CID 89037170
[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate
CID 58975618
[4-(2-adamantyloxy)-4-oxobutan-2-yl] 2,2-dimethylbutanoate;[4-(2-adamantyloxy)-4-oxobutyl] 2,2-dimethylbutanoate;[5-(2-adamantyloxy)-5-oxopentyl] 2,2-dimethylbutanoate;[1-(2-adamantyloxy)-1-oxopropan-2-yl] 2,2-dimethylbutanoate;[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate
CID 91492059
1-O-(1-ethylcyclopropyl) 4-O-(2-methyl-2-adamantyl) 2,2,3,3-tetrafluorobutanedioate
CID 58372446
[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 59814224
[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[3-(1-ethylcyclopentyl)oxy-3-oxopropyl] 2,2-dimethylbutanoate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[4-(1-methylcyclopentyl)oxy-4-oxobutyl] 2,2-dimethylbutanoate;[3-(1-methylcyclopentyl)oxy-3-oxopropyl] 2,2-dimethylbutanoate;[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl] 2,2-dimethylbutanoate
CID 159214553
[2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 59814241

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 4-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxybutanoate?
The IUPAC name of (2-methyl-2-adamantyl) 4-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxybutanoate (CID 59547577) is (2-methyl-2-adamantyl) 4-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxybutanoate.
What is the SMILES notation for (2-methyl-2-adamantyl) 4-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxybutanoate?
The canonical SMILES for (2-methyl-2-adamantyl) 4-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxybutanoate is CC1(OC(=O)CCCOC(=O)C(F)(F)SOOO)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-methyl-2-adamantyl) 4-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxybutanoate?
The InChIKey is DBTROVRFZKSUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2O7S/c1-16(12-6-10-5-11(8-12)9-13(16)7-10)24-14(20)3-2-4-23-15(21)17(18,19)27-26-25-22/h10-13,22H,2-9H2,1H3.
What are the key properties of (2-methyl-2-adamantyl) 4-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxybutanoate?
(2-methyl-2-adamantyl) 4-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxybutanoate has a molecular weight of 410.44 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) 4-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxybutanoate is sourced from PubChem (CID 59547577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).