1-adamantylmethyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-oxidoperoxysulfanylhexanoate

C17H17F10O5S- — CID 140513492

IUPAC1-adamantylmethyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-oxidoperoxysulfanylhexanoate
SMILESO=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(SOO[O-])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/p-1
InChIKeyBXNZZBBSBRXDND-UHFFFAOYSA-M
MW523.37 g/mol
LogP4.75
Rot. Bonds9

About 1-adamantylmethyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-oxidoperoxysulfanylhexanoate

1-adamantylmethyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-oxidoperoxysulfanylhexanoate (PubChem CID 140513492) has the molecular formula C17H17F10O5S- and a molecular weight of 523.37 g/mol. Its IUPAC name is 1-adamantylmethyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-oxidoperoxysulfanylhexanoate.

Molecular Properties

Compound Name1-adamantylmethyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-oxidoperoxysulfanylhexanoate
PubChem CID140513492
Molecular FormulaC17H17F10O5S-
Molecular Weight523.37 g/mol
Exact Mass523.06
IUPAC Name1-adamantylmethyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-oxidoperoxysulfanylhexanoate
SMILESO=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(SOO[O-])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/p-1
InChIKeyBXNZZBBSBRXDND-UHFFFAOYSA-M
XLogP4.75
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.37
LogP ≤ 54.75
H-Bond Donors ≤ 50
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

1-adamantylmethyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-(trioxidanylsulfanyl)hexanoate
CID 140513493
(3-hydroxy-1-adamantyl)methyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-(trioxidanylsulfanyl)hexanoate
CID 140525095
[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate
CID 59814175
1-adamantylmethyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
CID 59641386
1-adamantylmethyl 2-fluoro-2-methylpropanoate
CID 59602420
2,3,3,4,4,5,5,6,6,6-decafluoro-2-oxidoperoxysulfanylhexanoic acid
CID 140525103
[2-(1-adamantylmethoxy)-2-oxoethyl] 3,3,3-trifluoro-2,2-dimethylpropanoate
CID 59602305
1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
CID 162241418
[3-hydroxy-5-(hydroxymethyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 59547558
1-adamantylmethyl (3Z)-2-methylidene-5-oxidoperoxysulfanylhexa-3,5-dienoate
CID 58734748
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

Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-oxidoperoxysulfanylhexanoate?
The IUPAC name of 1-adamantylmethyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-oxidoperoxysulfanylhexanoate (CID 140513492) is 1-adamantylmethyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-oxidoperoxysulfanylhexanoate.
What is the SMILES notation for 1-adamantylmethyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-oxidoperoxysulfanylhexanoate?
The canonical SMILES for 1-adamantylmethyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-oxidoperoxysulfanylhexanoate is O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(SOO[O-])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-oxidoperoxysulfanylhexanoate?
The InChIKey is BXNZZBBSBRXDND-UHFFFAOYSA-M. 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/p-1.
What are the key properties of 1-adamantylmethyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-oxidoperoxysulfanylhexanoate?
1-adamantylmethyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-oxidoperoxysulfanylhexanoate has a molecular weight of 523.37 g/mol, XLogP of 4.75, 9 rotatable bonds, 0 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-oxidoperoxysulfanylhexanoate is sourced from PubChem (CID 140513492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).