sodium 4-[1-[[3-(2,2-difluoro-2-oxidoperoxysulfanylethyl)-1-adamantyl]methoxy]ethoxy]butyl 2-methylprop-2-enoate

C23H35F2NaO7S — CID 140866198

IUPACsodium 4-[1-[[3-(2,2-difluoro-2-oxidoperoxysulfanylethyl)-1-adamantyl]methoxy]ethoxy]butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCOC(C)OCC12CC3CC(C1)CC(CC(F)(F)SOO[O-])(C3)C2.[Na+]
InChIInChI=1S/C23H36F2O7S.Na/c1-16(2)20(26)29-7-5-4-6-28-17(3)30-15-22-11-18-8-19(12-22)10-21(9-18,13-22)14-23(24,25)33-32-31-27;/h17-19,27H,1,4-15H2,2-3H3;/q;+1/p-1
InChIKeyMVRWVPGDINYLFJ-UHFFFAOYSA-M
MW516.58 g/mol
LogP1.71
Rot. Bonds15

About sodium 4-[1-[[3-(2,2-difluoro-2-oxidoperoxysulfanylethyl)-1-adamantyl]methoxy]ethoxy]butyl 2-methylprop-2-enoate

sodium 4-[1-[[3-(2,2-difluoro-2-oxidoperoxysulfanylethyl)-1-adamantyl]methoxy]ethoxy]butyl 2-methylprop-2-enoate (PubChem CID 140866198) has the molecular formula C23H35F2NaO7S and a molecular weight of 516.58 g/mol. Its IUPAC name is sodium 4-[1-[[3-(2,2-difluoro-2-oxidoperoxysulfanylethyl)-1-adamantyl]methoxy]ethoxy]butyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namesodium 4-[1-[[3-(2,2-difluoro-2-oxidoperoxysulfanylethyl)-1-adamantyl]methoxy]ethoxy]butyl 2-methylprop-2-enoate
PubChem CID140866198
Molecular FormulaC23H35F2NaO7S
Molecular Weight516.58 g/mol
Exact Mass516.20
IUPAC Namesodium 4-[1-[[3-(2,2-difluoro-2-oxidoperoxysulfanylethyl)-1-adamantyl]methoxy]ethoxy]butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCOC(C)OCC12CC3CC(C1)CC(CC(F)(F)SOO[O-])(C3)C2.[Na+]
InChIInChI=1S/C23H36F2O7S.Na/c1-16(2)20(26)29-7-5-4-6-28-17(3)30-15-22-11-18-8-19(12-22)10-21(9-18,13-22)14-23(24,25)33-32-31-27;/h17-19,27H,1,4-15H2,2-3H3;/q;+1/p-1
InChIKeyMVRWVPGDINYLFJ-UHFFFAOYSA-M
XLogP1.71
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.58
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-[1-[[3-(2,2-difluoroethyl)-1-adamantyl]methoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 122692891
[3-[1-(2,2,3,3,4,4,4-heptafluorobutoxy)-1-oxopropan-2-yl]oxy-1-adamantyl]methyl 2-methylprop-2-enoate
CID 121323927
1,1-difluoro-2-[3-(2-methylprop-2-enoyloxymethyl)adamantane-1-carbonyl]oxypropane-1-sulfonate
CID 58372242
[3,5-bis(2-methylprop-2-enoyloxymethyl)-1-adamantyl]methyl 2-methylprop-2-enoate
CID 58325619
1-[[3-[1-(2-methylsulfanylethoxycarbonyloxy)ethoxymethyl]-1-adamantyl]methoxy]ethyl 2-methylsulfanylethyl carbonate
CID 134216516
1-[(2,2-difluoro-2-oxidoperoxysulfanylethoxy)methyl]-3-methoxyadamantane
CID 59440608
[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate
CID 59814175
3-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate
CID 22641153
9-propan-2-yloxynonyl 2-methylprop-2-enoate
CID 58451766
[3-(1-methoxy-2-methylpropoxy)-1-adamantyl]methyl 2-methylprop-2-enoate
CID 58445798
3-(1-silyloxyethoxy)propyl 2-methylprop-2-enoate
CID 173268591
bis[2-methyl-3-(2-methylprop-2-enoyloxy)propyl] adamantane-1,3-dicarboxylate
CID 70192145

Frequently Asked Questions

What is the IUPAC name of sodium 4-[1-[[3-(2,2-difluoro-2-oxidoperoxysulfanylethyl)-1-adamantyl]methoxy]ethoxy]butyl 2-methylprop-2-enoate?
The IUPAC name of sodium 4-[1-[[3-(2,2-difluoro-2-oxidoperoxysulfanylethyl)-1-adamantyl]methoxy]ethoxy]butyl 2-methylprop-2-enoate (CID 140866198) is sodium 4-[1-[[3-(2,2-difluoro-2-oxidoperoxysulfanylethyl)-1-adamantyl]methoxy]ethoxy]butyl 2-methylprop-2-enoate.
What is the SMILES notation for sodium 4-[1-[[3-(2,2-difluoro-2-oxidoperoxysulfanylethyl)-1-adamantyl]methoxy]ethoxy]butyl 2-methylprop-2-enoate?
The canonical SMILES for sodium 4-[1-[[3-(2,2-difluoro-2-oxidoperoxysulfanylethyl)-1-adamantyl]methoxy]ethoxy]butyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCOC(C)OCC12CC3CC(C1)CC(CC(F)(F)SOO[O-])(C3)C2.[Na+].
What is the InChIKey of sodium 4-[1-[[3-(2,2-difluoro-2-oxidoperoxysulfanylethyl)-1-adamantyl]methoxy]ethoxy]butyl 2-methylprop-2-enoate?
The InChIKey is MVRWVPGDINYLFJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H36F2O7S.Na/c1-16(2)20(26)29-7-5-4-6-28-17(3)30-15-22-11-18-8-19(12-22)10-21(9-18,13-22)14-23(24,25)33-32-31-27;/h17-19,27H,1,4-15H2,2-3H3;/q;+1/p-1.
What are the key properties of sodium 4-[1-[[3-(2,2-difluoro-2-oxidoperoxysulfanylethyl)-1-adamantyl]methoxy]ethoxy]butyl 2-methylprop-2-enoate?
sodium 4-[1-[[3-(2,2-difluoro-2-oxidoperoxysulfanylethyl)-1-adamantyl]methoxy]ethoxy]butyl 2-methylprop-2-enoate has a molecular weight of 516.58 g/mol, XLogP of 1.71, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[1-[[3-(2,2-difluoro-2-oxidoperoxysulfanylethyl)-1-adamantyl]methoxy]ethoxy]butyl 2-methylprop-2-enoate is sourced from PubChem (CID 140866198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).