1-adamantylmethyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-(trioxidanylsulfanyl)hexanoate

C17H18F10O5S — CID 140513493

IUPAC1-adamantylmethyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-(trioxidanylsulfanyl)hexanoate
SMILESO=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(SOOO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H18F10O5S/c18-13(33-32-31-29,14(19,20)15(21,22)16(23,24)17(25,26)27)11(28)30-7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10,29H,1-7H2
InChIKeyBXNZZBBSBRXDND-UHFFFAOYSA-N
MW524.37 g/mol
LogP5.95
Rot. Bonds9

About 1-adamantylmethyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-(trioxidanylsulfanyl)hexanoate

1-adamantylmethyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-(trioxidanylsulfanyl)hexanoate (PubChem CID 140513493) has the molecular formula C17H18F10O5S and a molecular weight of 524.37 g/mol. Its IUPAC name is 1-adamantylmethyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-(trioxidanylsulfanyl)hexanoate.

Molecular Properties

Compound Name1-adamantylmethyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-(trioxidanylsulfanyl)hexanoate
PubChem CID140513493
Molecular FormulaC17H18F10O5S
Molecular Weight524.37 g/mol
Exact Mass524.07
IUPAC Name1-adamantylmethyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-(trioxidanylsulfanyl)hexanoate
SMILESO=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(SOOO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H18F10O5S/c18-13(33-32-31-29,14(19,20)15(21,22)16(23,24)17(25,26)27)11(28)30-7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10,29H,1-7H2
InChIKeyBXNZZBBSBRXDND-UHFFFAOYSA-N
XLogP5.95
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.37
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

(3-hydroxy-1-adamantyl)methyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-(trioxidanylsulfanyl)hexanoate
CID 140525095
1-adamantylmethyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-oxidoperoxysulfanylhexanoate
CID 140513492
1-adamantylmethyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
CID 59641386
[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 3,3,3-trifluoro-2-(trifluoromethyl)-2-(trioxidanylsulfanyl)propanoate
CID 59814326
1-adamantylmethyl 2-fluoro-2-methylpropanoate
CID 59602420
[2-(1-adamantylmethoxy)-2-oxoethyl] 3,3,3-trifluoro-2,2-dimethylpropanoate
CID 59602305
[3-[[2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyacetyl]oxymethyl]-1-adamantyl]methyl cyclohexanecarboxylate
CID 59814228
[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate
CID 59814175
[3-[[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxymethyl]-1-adamantyl]methyl 4-(hydroxymethyl)cyclohexane-1-carboxylate
CID 59171081
2-[2-(1-adamantylmethoxy)-2-oxoethoxy]carbonyl-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid
CID 87141747
3-[2-(1-adamantylmethoxy)-2-oxoethoxy]-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid
CID 87141637
1-adamantylmethyl 2-bromo-2-methylpropanoate
CID 102412153

Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-(trioxidanylsulfanyl)hexanoate?
The IUPAC name of 1-adamantylmethyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-(trioxidanylsulfanyl)hexanoate (CID 140513493) is 1-adamantylmethyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-(trioxidanylsulfanyl)hexanoate.
What is the SMILES notation for 1-adamantylmethyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-(trioxidanylsulfanyl)hexanoate?
The canonical SMILES for 1-adamantylmethyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-(trioxidanylsulfanyl)hexanoate is O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(SOOO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-adamantylmethyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-(trioxidanylsulfanyl)hexanoate?
The InChIKey is BXNZZBBSBRXDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F10O5S/c18-13(33-32-31-29,14(19,20)15(21,22)16(23,24)17(25,26)27)11(28)30-7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10,29H,1-7H2.
What are the key properties of 1-adamantylmethyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-(trioxidanylsulfanyl)hexanoate?
1-adamantylmethyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-(trioxidanylsulfanyl)hexanoate has a molecular weight of 524.37 g/mol, XLogP of 5.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-(trioxidanylsulfanyl)hexanoate is sourced from PubChem (CID 140513493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).